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PUBCHEM-ZINC05734525

 MMsINC code: MMs03364842
Type: Neutral
Formula: C20H32O
SMILES:   O=C1CC23C(CCC1(C2)C)C1(C(CC3)C(CCC1)(C)C)C
InChI:   InChI=1/C20H32O/c1-17(2)8-5-9-19(4)14(17)7-11-20-12-16(21)18(3,13-20)10-6-15(19)20/h14-15H,5-13H2,1-4H3/t14-,15+,18+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.475 g/mol  logS: -7.03339  SlogP: 5.3784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182351  Sterimol/B1: 2.71963  Sterimol/B2: 3.44063  Sterimol/B3: 4.3682
  Sterimol/B4: 5.84974  Sterimol/L: 13.4658 
 
 Surface and Volume Properties
  Accessible surface: 483.918  Positive charged surface: 345.206  Negative charged surface: 138.711  Volume: 307.5
  Hydrophobic surface: 383.905  Hydrophilic surface: 100.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.