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ENAMINE-ZINC02632425

 MMsINC code: MMs01263205
Type: Neutral
Formula: C12H13N2O3-
SMILES:   O1CCN(\N=C\c2ccc(cc2)C(=O)[O-])CC1
InChI:   InChI=1/C12H14N2O3/c15-12(16)11-3-1-10(2-4-11)9-13-14-5-7-17-8-6-14/h1-4,9H,5-8H2,(H,15,16)/p-1/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.247 g/mol  logS: -1.77996  SlogP: -0.2838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759647  Sterimol/B1: 2.53491  Sterimol/B2: 3.4653  Sterimol/B3: 4.11041
  Sterimol/B4: 5.21536  Sterimol/L: 14.4822 
 
 Surface and Volume Properties
  Accessible surface: 453.785  Positive charged surface: 301.565  Negative charged surface: 152.219  Volume: 221
  Hydrophobic surface: 335.763  Hydrophilic surface: 118.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01263206
ENAMINE-ZINC02632425