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PUBCHEM-ZINC05765452

 MMsINC code: MMs03379018
Type: Neutral
Formula: C10H14O2
SMILES:   O=C1C(C2CC1(CC2=O)C)(C)C
InChI:   InChI=1/C10H14O2/c1-9(2)6-4-10(3,8(9)12)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -0.6348  SlogP: 1.5807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.365123  Sterimol/B1: 2.19392  Sterimol/B2: 3.28294  Sterimol/B3: 4.02295
  Sterimol/B4: 6.10719  Sterimol/L: 9.21061 
 
 Surface and Volume Properties
  Accessible surface: 345.182  Positive charged surface: 209.406  Negative charged surface: 135.776  Volume: 168.875
  Hydrophobic surface: 221.299  Hydrophilic surface: 123.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.