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PUBCHEM-ZINC06067853

 MMsINC code: MMs03520817
Type: Neutral
Formula: C19H28O2
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(CC3)=CCCC1)CO
InChI:   InChI=1/C19H28O2/c1-18-11-9-16-14(15(18)7-8-17(18)21)6-5-13-4-2-3-10-19(13,16)12-20/h4,14-16,20H,2-3,5-12H2,1H3/t14-,15-,16-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -3.38548  SlogP: 3.8808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206685  Sterimol/B1: 3.37691  Sterimol/B2: 3.45076  Sterimol/B3: 5.0161
  Sterimol/B4: 5.5905  Sterimol/L: 13.0826 
 
 Surface and Volume Properties
  Accessible surface: 490.094  Positive charged surface: 356.92  Negative charged surface: 133.174  Volume: 297.5
  Hydrophobic surface: 382.221  Hydrophilic surface: 107.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.