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NCID-ZINC04097010

 MMsINC code: MMs02382581
Type: Neutral
Formula: C10H16O2
SMILES:   O=CC1C(CCC1C)C(C=O)C
InChI:   InChI=1/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3/t7-,8+,9+,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -1.46841  SlogP: 1.6826  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.177054  Sterimol/B1: 2.84112  Sterimol/B2: 3.63406  Sterimol/B3: 4.19946
  Sterimol/B4: 4.25259  Sterimol/L: 10.4959 
 
 Surface and Volume Properties
  Accessible surface: 365.972  Positive charged surface: 246.754  Negative charged surface: 119.219  Volume: 180.125
  Hydrophobic surface: 236.58  Hydrophilic surface: 129.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.