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PUBCHEM-ZINC01017280

 MMsINC code: MMs02757849
Type: Neutral
Formula: C15H16O
SMILES:   O1C2C3CC(=CCC3C1c1c2cccc1)C
InChI:   InChI=1/C15H16O/c1-9-6-7-12-13(8-9)15-11-5-3-2-4-10(11)14(12)16-15/h2-6,12-15H,7-8H2,1H3/t12-,13+,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.292 g/mol  logS: -2.67388  SlogP: 3.9761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105723  Sterimol/B1: 2.15007  Sterimol/B2: 3.19196  Sterimol/B3: 4.48078
  Sterimol/B4: 5.22861  Sterimol/L: 12.7829 
 
 Surface and Volume Properties
  Accessible surface: 416.799  Positive charged surface: 278.758  Negative charged surface: 138.041  Volume: 221
  Hydrophobic surface: 374.947  Hydrophilic surface: 41.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.