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NCID-ZINC05080359

 MMsINC code: MMs02437034
Type: Neutral
Formula: C30H44O3
SMILES:   OC1CC2C(C3CCC(C(CCC(=O)c4ccccc4)C)C13C)CCC1CC(O)CCC12C
InChI:   InChI=1/C30H44O3/c1-19(9-14-27(32)20-7-5-4-6-8-20)24-12-13-25-23-11-10-21-17-22(31)15-16-29(21,2)26(23)18-28(33)30(24,25)3/h4-8,19,21-26,28,31,33H,9-18H2,1-3H3/t19-,21-,22-,23+,24-,25-,26+,28+,29-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=267.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.679 g/mol  logS: -7.74036  SlogP: 6.2762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104485  Sterimol/B1: 2.57856  Sterimol/B2: 5.04616  Sterimol/B3: 5.69501
  Sterimol/B4: 7.16518  Sterimol/L: 18.5742 
 
 Surface and Volume Properties
  Accessible surface: 704.817  Positive charged surface: 483.18  Negative charged surface: 221.637  Volume: 466.5
  Hydrophobic surface: 556.683  Hydrophilic surface: 148.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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: no related molecules available.