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CHEMDIV-ZINC00193732

 MMsINC code: MMs00837683
Type: Ionized
Formula: C11H12NO4-
SMILES:   O(CC)c1ccccc1C(=O)NCC(=O)[O-]
InChI:   InChI=1/C11H13NO4/c1-2-16-9-6-4-3-5-8(9)11(15)12-7-10(13)14/h3-6H,2,7H2,1H3,(H,12,15)(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.22 g/mol  logS: -2.16489  SlogP: -0.435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551522  Sterimol/B1: 1.99404  Sterimol/B2: 2.69008  Sterimol/B3: 2.83206
  Sterimol/B4: 8.38294  Sterimol/L: 12.461 
 
 Surface and Volume Properties
  Accessible surface: 439.907  Positive charged surface: 257.172  Negative charged surface: 182.734  Volume: 207.75
  Hydrophobic surface: 283.736  Hydrophilic surface: 156.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00837682
CHEMDIV-ZINC00193732