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NCID-ZINC05781420

 MMsINC code: MMs02497406
Type: Neutral
Formula: C23H32O2
SMILES:   OC1CCC2C3C(CCC12C)c1cc(\C=C\CCC)c(O)cc1CC3
InChI:   InChI=1/C23H32O2/c1-3-4-5-6-16-13-19-15(14-21(16)24)7-8-18-17(19)11-12-23(2)20(18)9-10-22(23)25/h5-6,13-14,17-18,20,22,24-25H,3-4,7-12H2,1-2H3/b6-5+/t17-,18+,20-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.507 g/mol  logS: -6.36247  SlogP: 5.42247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495062  Sterimol/B1: 2.68788  Sterimol/B2: 3.20484  Sterimol/B3: 3.51377
  Sterimol/B4: 8.405  Sterimol/L: 17.0624 
 
 Surface and Volume Properties
  Accessible surface: 620.14  Positive charged surface: 454.794  Negative charged surface: 165.346  Volume: 360
  Hydrophobic surface: 487.421  Hydrophilic surface: 132.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.