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IBS-ZINC02145043

 MMsINC code: MMs01794940
Type: Neutral
Formula: C27H44O
SMILES:   OC1CCC2(C(CCC3=C2CCC2C3(CCC2C(CCC=C)C)C)C1(C)C)C
InChI:   InChI=1/C27H44O/c1-7-8-9-18(2)19-14-16-26(5)20(19)10-11-22-21(26)12-13-23-25(3,4)24(28)15-17-27(22,23)6/h7,18-20,23-24,28H,1,8-17H2,2-6H3/t18-,19+,20+,23+,24-,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.648 g/mol  logS: -8.85918  SlogP: 7.3088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122755  Sterimol/B1: 2.94794  Sterimol/B2: 3.92347  Sterimol/B3: 4.56296
  Sterimol/B4: 7.6657  Sterimol/L: 16.8127 
 
 Surface and Volume Properties
  Accessible surface: 645.709  Positive charged surface: 464.428  Negative charged surface: 181.281  Volume: 425
  Hydrophobic surface: 480.546  Hydrophilic surface: 165.163
 
 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.