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ASINEX-ZINC00164126

 MMsINC code: MMs00083371
Type: Neutral
Formula: C9H7NO4
SMILES:   O1c2c(N(CC(O)=O)C1=O)cccc2
InChI:   InChI=1/C9H7NO4/c11-8(12)5-10-6-3-1-2-4-7(6)14-9(10)13/h1-4H,5H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.158 g/mol  logS: -2.05221  SlogP: 1.09  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809158  Sterimol/B1: 2.50055  Sterimol/B2: 2.7264  Sterimol/B3: 3.46229
  Sterimol/B4: 6.07861  Sterimol/L: 11.3439 
 
 Surface and Volume Properties
  Accessible surface: 361.39  Positive charged surface: 194.679  Negative charged surface: 166.711  Volume: 164.625
  Hydrophobic surface: 196.111  Hydrophilic surface: 165.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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


MMs00083372
ASINEX-ZINC00164126