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ASINEX-ZINC00335858

 MMsINC code: MMs00120332
Type: Ionized
Formula: C13H6NO4-
SMILES:   O=C1NC(=O)c2c3c1ccc(c3ccc2)C(=O)[O-]
InChI:   InChI=1/C13H7NO4/c15-11-8-3-1-2-6-7(13(17)18)4-5-9(10(6)8)12(16)14-11/h1-5H,(H,17,18)(H,14,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.194 g/mol  logS: -4.14845  SlogP: 0.0869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00887133  Sterimol/B1: 2.4553  Sterimol/B2: 2.55593  Sterimol/B3: 2.6673
  Sterimol/B4: 7.63549  Sterimol/L: 11.6373 
 
 Surface and Volume Properties
  Accessible surface: 389.516  Positive charged surface: 166.588  Negative charged surface: 213.197  Volume: 201.875
  Hydrophobic surface: 186.555  Hydrophilic surface: 202.961
 
 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:


MMs00120331
ASINEX-ZINC00335858