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NCID-ZINC04759349

 MMsINC code: MMs02401341
Type: Neutral
Formula: C9H14O4
SMILES:   O1C(CCC1=O)CCC(OCC)=O
InChI:   InChI=1/C9H14O4/c1-2-12-8(10)5-3-7-4-6-9(11)13-7/h7H,2-6H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.207 g/mol  logS: -1.05031  SlogP: 1.0353  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0432249  Sterimol/B1: 2.90955  Sterimol/B2: 2.98804  Sterimol/B3: 3.66686
  Sterimol/B4: 3.69993  Sterimol/L: 14.3895 
 
 Surface and Volume Properties
  Accessible surface: 412.329  Positive charged surface: 288.548  Negative charged surface: 123.781  Volume: 180.5
  Hydrophobic surface: 280.288  Hydrophilic surface: 132.041
 
 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.