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NCID-ZINC01711807

 MMsINC code: MMs02338749
Type: Neutral
Formula: C9H14O4
SMILES:   O(C(=O)C(=O)\C=C(/OCC)\C)CC
InChI:   InChI=1/C9H14O4/c1-4-12-7(3)6-8(10)9(11)13-5-2/h6H,4-5H2,1-3H3/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.207 g/mol  logS: -1.58407  SlogP: 1.0589  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.024154  Sterimol/B1: 2.49951  Sterimol/B2: 2.56667  Sterimol/B3: 2.60358
  Sterimol/B4: 5.71588  Sterimol/L: 14.3752 
 
 Surface and Volume Properties
  Accessible surface: 422.837  Positive charged surface: 282.408  Negative charged surface: 140.429  Volume: 185.25
  Hydrophobic surface: 298.389  Hydrophilic surface: 124.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.