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PUBCHEM-ZINC03639359

 MMsINC code: MMs03030813
Type: Neutral
Formula: C7H9NO2
SMILES:   O=C1N(CC=C)C(=O)CC1
InChI:   InChI=1/C7H9NO2/c1-2-5-8-6(9)3-4-7(8)10/h2H,1,3-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.98466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.154 g/mol  logS: -0.45334  SlogP: 0.3214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137859  Sterimol/B1: 2.35142  Sterimol/B2: 3.4339  Sterimol/B3: 3.5488
  Sterimol/B4: 4.39013  Sterimol/L: 9.89843 
 
 Surface and Volume Properties
  Accessible surface: 323.641  Positive charged surface: 192.974  Negative charged surface: 130.666  Volume: 137.5
  Hydrophobic surface: 186.298  Hydrophilic surface: 137.343
 
 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.