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PUBCHEM-ZINC06691709

 MMsINC code: MMs03839261
Type: Ionized
Formula: C11H12NO4-
SMILES:   O(C)c1ccc(cc1)/C(=N/OCC(=O)[O-])/C
InChI:   InChI=1/C11H13NO4/c1-8(12-16-7-11(13)14)9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H,13,14)/p-1/b12-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.22 g/mol  logS: -2.23137  SlogP: 0.1857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796698  Sterimol/B1: 2.05491  Sterimol/B2: 2.21459  Sterimol/B3: 3.68008
  Sterimol/B4: 8.29449  Sterimol/L: 12.5238 
 
 Surface and Volume Properties
  Accessible surface: 442.975  Positive charged surface: 281.03  Negative charged surface: 161.945  Volume: 210.375
  Hydrophobic surface: 323.906  Hydrophilic surface: 119.069
 
 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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Parent related molecule:


MMs03839260
PUBCHEM-ZINC06691709