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PUBCHEM-ZINC03824122

 MMsINC code: MMs03077291
Type: Neutral
Formula: C27H44O
SMILES:   OC1CC2CCC=3C4CCC(C(CCC=C(C)C)C)C4(CCC=3C2(CC1)C)C
InChI:   InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-21,23-24,28H,6,8-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.648 g/mol  logS: -9.11644  SlogP: 7.4529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691881  Sterimol/B1: 1.969  Sterimol/B2: 3.76033  Sterimol/B3: 4.3852
  Sterimol/B4: 6.79452  Sterimol/L: 20.8006 
 
 Surface and Volume Properties
  Accessible surface: 670.592  Positive charged surface: 504.24  Negative charged surface: 166.351  Volume: 431.125
  Hydrophobic surface: 567.883  Hydrophilic surface: 102.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.