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PUBCHEM-ZINC05457565

 MMsINC code: MMs03275376
Type: Neutral
Formula: C10H16O
SMILES:   O=C(C)C1(CCC(=CC1)C)C
InChI:   InChI=1/C10H16O/c1-8-4-6-10(3,7-5-8)9(2)11/h4H,5-7H2,1-3H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -1.15162  SlogP: 2.7119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265493  Sterimol/B1: 3.6334  Sterimol/B2: 3.67287  Sterimol/B3: 3.7495
  Sterimol/B4: 4.31654  Sterimol/L: 9.71285 
 
 Surface and Volume Properties
  Accessible surface: 350.195  Positive charged surface: 238.318  Negative charged surface: 111.877  Volume: 171.625
  Hydrophobic surface: 297.199  Hydrophilic surface: 52.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.