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MICROSOURCE-ZINC03983994

 MMsINC code: MMs02189660
Type: Neutral
Formula: C32H48O5
SMILES:   O(C(=O)C)C1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(CC1)C)(C(O)
=O)C)=CC3=O)C)C
InChI:   InChI=1/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23+,24-,25-,28+,29-,30-,31+,32+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.731 g/mol  logS: -8.1156  SlogP: 6.9834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194425  Sterimol/B1: 2.33196  Sterimol/B2: 3.33702  Sterimol/B3: 5.48578
  Sterimol/B4: 10.8404  Sterimol/L: 14.5738 
 
 Surface and Volume Properties
  Accessible surface: 699.622  Positive charged surface: 464.899  Negative charged surface: 234.724  Volume: 508.625
  Hydrophobic surface: 479.051  Hydrophilic surface: 220.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02189661
MICROSOURCE-ZINC03983994