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PUBCHEM-ZINC00967564

 MMsINC code: MMs02746048
Type: Neutral
Formula: C10H14O
SMILES:   O=C1C2C(C1CC=C2C)(C)C
InChI:   InChI=1/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.221 g/mol  logS: -1.68288  SlogP: 2.1777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.433233  Sterimol/B1: 2.35129  Sterimol/B2: 3.82753  Sterimol/B3: 4.54892
  Sterimol/B4: 5.34592  Sterimol/L: 9.63217 
 
 Surface and Volume Properties
  Accessible surface: 344.408  Positive charged surface: 196.013  Negative charged surface: 116.477  Volume: 162.625
  Hydrophobic surface: 253.914  Hydrophilic surface: 90.494
 
 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.