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NCID-ZINC05438647

MMsINC code: MMs02462522

Type: Neutral
Formula: C32H50O4
SMILES:   O(C(=O)C)C1CCC2(C(CCC3(C2CCC2(C4CC(CCC4(CC=C23)C(O)=O)(C)C)C
)C)C1(C)C)C
InChI:   InChI=1/C32H50O4/c1-20(33)36-25-12-15-29(6)21(28(25,4)5)9-13-30(7)22(29)10-14-31(8)23(30)11-16-32(26(34)35)18-17-27(2,3)19-24(31)32/h11,21-22,24-25H,9-10,12-19H2,1-8H3,(H,34,35)/t21-,22-,24-,25+,29-,30-,31-,32-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=255.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.748 g/mol  logS: -9.23982  SlogP: 7.8044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144753  Sterimol/B1: 2.11825  Sterimol/B2: 4.18118  Sterimol/B3: 5.01449
  Sterimol/B4: 8.24066  Sterimol/L: 17.3334 
 
 Surface and Volume Properties
  Accessible surface: 703.255  Positive charged surface: 492.981  Negative charged surface: 210.274  Volume: 509.25
  Hydrophobic surface: 518.284  Hydrophilic surface: 184.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs02462523
NCID-ZINC05438647