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PUBCHEM-ZINC06854786

 MMsINC code: MMs03874425
Type: Neutral
Formula: C7H7NO2
SMILES:   O=C1N(CC#C)C(=O)CC1
InChI:   InChI=1/C7H7NO2/c1-2-5-8-6(9)3-4-7(8)10/h1H,3-5H2

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Potential Energy
Epot(MMFF94)=-13.5123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.138 g/mol  logS: -0.87576  SlogP: -0.231392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214208  Sterimol/B1: 2.292  Sterimol/B2: 3.99031  Sterimol/B3: 4.00385
  Sterimol/B4: 4.13153  Sterimol/L: 9.53567 
 
 Surface and Volume Properties
  Accessible surface: 321.543  Positive charged surface: 164.631  Negative charged surface: 156.912  Volume: 131.875
  Hydrophobic surface: 214.923  Hydrophilic surface: 106.62
 
 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.