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NCID-ZINC05662806

 MMsINC code: MMs02483793
Type: Neutral
Formula: C15H24O2
SMILES:   OC1(CCC(=CC1=O)C)C(CCC=C(C)C)C
InChI:   InChI=1/C15H24O2/c1-11(2)6-5-7-13(4)15(17)9-8-12(3)10-14(15)16/h6,10,13,17H,5,7-9H2,1-4H3/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.355 g/mol  logS: -3.37271  SlogP: 3.4092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110549  Sterimol/B1: 2.27386  Sterimol/B2: 3.32923  Sterimol/B3: 3.8984
  Sterimol/B4: 6.8963  Sterimol/L: 14.7948 
 
 Surface and Volume Properties
  Accessible surface: 496.275  Positive charged surface: 326.731  Negative charged surface: 169.544  Volume: 259.875
  Hydrophobic surface: 401.546  Hydrophilic surface: 94.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.