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PUBCHEM-ZINC05324772

 MMsINC code: MMs03240018
Type: Neutral
Formula: C7H10O2
SMILES:   O(CC)C(=O)\C=C\C=C
InChI:   InChI=1/C7H10O2/c1-3-5-6-7(8)9-4-2/h3,5-6H,1,4H2,2H3/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.155 g/mol  logS: -1.95487  SlogP: 1.2917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161911  Sterimol/B1: 2.37466  Sterimol/B2: 2.37583  Sterimol/B3: 2.6534
  Sterimol/B4: 3.71474  Sterimol/L: 13.2105 
 
 Surface and Volume Properties
  Accessible surface: 344.703  Positive charged surface: 204.787  Negative charged surface: 139.916  Volume: 137.25
  Hydrophobic surface: 239.195  Hydrophilic surface: 105.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.