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PUBCHEM-ZINC05767985

 MMsINC code: MMs03380517
Type: Neutral
Formula: C12H16O2
SMILES:   OC(=O)C1C2C1C=CC2=C(CC)CC
InChI:   InChI=1/C12H16O2/c1-3-7(4-2)8-5-6-9-10(8)11(9)12(13)14/h5-6,9-11H,3-4H2,1-2H3,(H,13,14)/t9-,10+,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.258 g/mol  logS: -2.16983  SlogP: 2.6196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291857  Sterimol/B1: 2.33134  Sterimol/B2: 3.21836  Sterimol/B3: 4.29269
  Sterimol/B4: 6.55527  Sterimol/L: 10.1969 
 
 Surface and Volume Properties
  Accessible surface: 401.197  Positive charged surface: 268.167  Negative charged surface: 133.029  Volume: 205.625
  Hydrophobic surface: 283.467  Hydrophilic surface: 117.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.