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PUBCHEM-ZINC05291036

 MMsINC code: MMs03233978
Type: Tautomer
Formula: C10H14O2
SMILES:   O=C1CC2C(C1C(=O)C)C2(C)C
InChI:   InChI=1/C10H14O2/c1-5(11)8-7(12)4-6-9(8)10(6,2)3/h6,8-9H,4H2,1-3H3/t6-,8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.895  SlogP: 1.4366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231312  Sterimol/B1: 2.77752  Sterimol/B2: 2.98281  Sterimol/B3: 4.15317
  Sterimol/B4: 4.62597  Sterimol/L: 10.9926 
 
 Surface and Volume Properties
  Accessible surface: 363.595  Positive charged surface: 229.129  Negative charged surface: 134.466  Volume: 173.125
  Hydrophobic surface: 298.963  Hydrophilic surface: 64.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs03233975
PUBCHEM-ZINC05291036