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PUBCHEM-ZINC02545355

 MMsINC code: MMs02898589
Type: Neutral
Formula: C9H14O3
SMILES:   O(C(=O)CC(=O)CC\C=C\C)C
InChI:   InChI=1/C9H14O3/c1-3-4-5-6-8(10)7-9(11)12-2/h3-4H,5-7H2,1-2H3/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.208 g/mol  logS: -1.42935  SlogP: 1.4749  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0321056  Sterimol/B1: 2.3029  Sterimol/B2: 3.00578  Sterimol/B3: 3.0881
  Sterimol/B4: 3.29461  Sterimol/L: 15.4096 
 
 Surface and Volume Properties
  Accessible surface: 409.281  Positive charged surface: 300.802  Negative charged surface: 108.479  Volume: 178.375
  Hydrophobic surface: 316.792  Hydrophilic surface: 92.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.