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PUBCHEM-ZINC05767145

 MMsINC code: MMs03380023
Type: Neutral
Formula: C10H16O
SMILES:   O1CC1(C)C1CCC(=CC1)C
InChI:   InChI=1/C10H16O/c1-8-3-5-9(6-4-8)10(2)7-11-10/h3,9H,4-7H2,1-2H3/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -1.54968  SlogP: 2.5217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128375  Sterimol/B1: 3.11571  Sterimol/B2: 3.36539  Sterimol/B3: 3.38186
  Sterimol/B4: 3.81177  Sterimol/L: 10.9811 
 
 Surface and Volume Properties
  Accessible surface: 360.189  Positive charged surface: 234.572  Negative charged surface: 125.617  Volume: 173
  Hydrophobic surface: 317.42  Hydrophilic surface: 42.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.