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NCID-ZINC01752910

 MMsINC code: MMs02362946
Type: Neutral
Formula: C7H10O2
SMILES:   O1CC\C(=C/CC)\C1=O
InChI:   InChI=1/C7H10O2/c1-2-3-6-4-5-9-7(6)8/h3H,2,4-5H2,1H3/b6-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.155 g/mol  logS: -1.38091  SlogP: 1.2697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994628  Sterimol/B1: 2.49467  Sterimol/B2: 2.74241  Sterimol/B3: 3.50995
  Sterimol/B4: 4.61931  Sterimol/L: 9.82126 
 
 Surface and Volume Properties
  Accessible surface: 312.591  Positive charged surface: 213.515  Negative charged surface: 99.0756  Volume: 131.625
  Hydrophobic surface: 207.884  Hydrophilic surface: 104.707
 
 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.