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ASINEX-ZINC00216942

 MMsINC code: MMs00093658
Type: Ionized
Formula: C11H8NO4-
SMILES:   O=C1N(C(=O)CC1)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C11H9NO4/c13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16/h1-4H,5-6H2,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.188 g/mol  logS: -2.01082  SlogP: -0.2965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176023  Sterimol/B1: 2.46391  Sterimol/B2: 2.60938  Sterimol/B3: 2.82554
  Sterimol/B4: 5.21542  Sterimol/L: 12.5468 
 
 Surface and Volume Properties
  Accessible surface: 398.441  Positive charged surface: 190.276  Negative charged surface: 208.165  Volume: 189.125
  Hydrophobic surface: 231.839  Hydrophilic surface: 166.602
 
 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:


MMs00093657
ASINEX-ZINC00216942