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PUBCHEM-ZINC04825888

 MMsINC code: MMs03176040
Type: Neutral
Formula: C9H14O3
SMILES:   O=C1CC(CCC1)CC(OC)=O
InChI:   InChI=1/C9H14O3/c1-12-9(11)6-7-3-2-4-8(10)5-7/h7H,2-6H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.208 g/mol  logS: -0.91798  SlogP: 1.3088  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0782741  Sterimol/B1: 2.9608  Sterimol/B2: 3.16187  Sterimol/B3: 3.96932
  Sterimol/B4: 4.20122  Sterimol/L: 12.3087 
 
 Surface and Volume Properties
  Accessible surface: 375.918  Positive charged surface: 277.847  Negative charged surface: 98.0714  Volume: 169.25
  Hydrophobic surface: 294.45  Hydrophilic surface: 81.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.