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NCID-ZINC01654071

 MMsINC code: MMs02292913
Type: Neutral
Formula: C9H14O3
SMILES:   O=C1CC(CCC1C)C(OC)=O
InChI:   InChI=1/C9H14O3/c1-6-3-4-7(5-8(6)10)9(11)12-2/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.208 g/mol  logS: -0.60453  SlogP: 1.1647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14559  Sterimol/B1: 2.00956  Sterimol/B2: 3.85752  Sterimol/B3: 3.94716
  Sterimol/B4: 4.52473  Sterimol/L: 11.2529 
 
 Surface and Volume Properties
  Accessible surface: 362.732  Positive charged surface: 261.585  Negative charged surface: 101.147  Volume: 168.75
  Hydrophobic surface: 269.574  Hydrophilic surface: 93.158
 
 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.