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NCID-ZINC05552410

 MMsINC code: MMs02474612
Type: Neutral
Formula: C9H14O2
SMILES:   OCC(=O)C1C2CC(C1)CC2
InChI:   InChI=1/C9H14O2/c10-5-9(11)8-4-6-1-2-7(8)3-6/h6-8,10H,1-5H2/t6-,7+,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.209 g/mol  logS: -1.98705  SlogP: 0.984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.26405  Sterimol/B1: 2.61978  Sterimol/B2: 2.64545  Sterimol/B3: 4.34614
  Sterimol/B4: 4.8601  Sterimol/L: 10.4566 
 
 Surface and Volume Properties
  Accessible surface: 340.054  Positive charged surface: 255.112  Negative charged surface: 84.9414  Volume: 157
  Hydrophobic surface: 266.025  Hydrophilic surface: 74.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.