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PUBCHEM-ZINC05376980

MMsINC code: MMs03250567

Type: Neutral
Formula: C9H14O4
SMILES:   O1C2CC(CCC12)C(OCCO)=O
InChI:   InChI=1/C9H14O4/c10-3-4-12-9(11)6-1-2-7-8(5-6)13-7/h6-8,10H,1-5H2/t6-,7+,8-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=27.9023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.207 g/mol  logS: -0.59828  SlogP: 0.0894  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0619825  Sterimol/B1: 2.53302  Sterimol/B2: 3.07165  Sterimol/B3: 3.34123
  Sterimol/B4: 4.69379  Sterimol/L: 12.3158 
 
 Surface and Volume Properties
  Accessible surface: 392.534  Positive charged surface: 286.779  Negative charged surface: 105.754  Volume: 175.375
  Hydrophobic surface: 288.816  Hydrophilic surface: 103.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.