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NCID-ZINC05080926

 MMsINC code: MMs02437419
Type: Neutral
Formula: C33H50O5
SMILES:   O(C(=O)C)C1CCC2(C(CCC3(C2CC=C2C4CC(C)(C)C(=O)CC4(CCC23C)C(OC
)=O)C)C1(C)C)C
InChI:   InChI=1/C33H50O5/c1-20(34)38-26-13-14-30(6)23(29(26,4)5)12-15-32(8)24(30)11-10-21-22-18-28(2,3)25(35)19-33(22,27(36)37-9)17-16-31(21,32)7/h10,22-24,26H,11-19H2,1-9H3/t22-,23-,24-,26+,30+,31+,32-,33-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=301.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.758 g/mol  logS: -7.57478  SlogP: 7.0718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144632  Sterimol/B1: 3.65607  Sterimol/B2: 3.96185  Sterimol/B3: 5.28579
  Sterimol/B4: 6.87987  Sterimol/L: 18.3945 
 
 Surface and Volume Properties
  Accessible surface: 737.237  Positive charged surface: 505.413  Negative charged surface: 231.824  Volume: 526.75
  Hydrophobic surface: 564.339  Hydrophilic surface: 172.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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: no related molecules available.