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PUBCHEM-ZINC03647574

 MMsINC code: MMs03033204
Type: Ionized
Formula: C9H14NO3-
SMILES:   O=C(N\C(=C/C)\C(=O)[O-])CC(C)C
InChI:   InChI=1/C9H15NO3/c1-4-7(9(12)13)10-8(11)5-6(2)3/h4,6H,5H2,1-3H3,(H,10,11)(H,12,13)/p-1/b7-4-

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Potential Energy
Epot(MMFF94)=36.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.215 g/mol  logS: -1.8377  SlogP: -0.1976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807949  Sterimol/B1: 2.08308  Sterimol/B2: 3.05663  Sterimol/B3: 3.73155
  Sterimol/B4: 6.15495  Sterimol/L: 12.0973 
 
 Surface and Volume Properties
  Accessible surface: 413.943  Positive charged surface: 239.923  Negative charged surface: 174.021  Volume: 187.125
  Hydrophobic surface: 250.568  Hydrophilic surface: 163.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03033203
PUBCHEM-ZINC03647574