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NCID-ZINC01665895

 MMsINC code: MMs02302038
Type: Neutral
Formula: C7H10O2
SMILES:   O(C(=O)\C=C\C=C\C)C
InChI:   InChI=1/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.155 g/mol  logS: -1.95806  SlogP: 1.2917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154752  Sterimol/B1: 2.37499  Sterimol/B2: 2.37555  Sterimol/B3: 2.94247
  Sterimol/B4: 3.16822  Sterimol/L: 13.0533 
 
 Surface and Volume Properties
  Accessible surface: 346.929  Positive charged surface: 227.125  Negative charged surface: 119.804  Volume: 137.75
  Hydrophobic surface: 283.999  Hydrophilic surface: 62.93
 
 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.