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ASINEX-ZINC00061490

 MMsINC code: MMs00067084
Type: Ionized
Formula: C19H10NO4-
SMILES:   O=C1N(c2ccccc2C(=O)[O-])C(=O)c2c3c1cccc3ccc2
InChI:   InChI=1/C19H11NO4/c21-17-13-8-3-5-11-6-4-9-14(16(11)13)18(22)20(17)15-10-2-1-7-12(15)19(23)24/h1-10H,(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.292 g/mol  logS: -5.86632  SlogP: 2.0039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692432  Sterimol/B1: 2.85307  Sterimol/B2: 4.02474  Sterimol/B3: 4.61553
  Sterimol/B4: 5.07595  Sterimol/L: 14.3261 
 
 Surface and Volume Properties
  Accessible surface: 502.686  Positive charged surface: 227.167  Negative charged surface: 265.223  Volume: 281.5
  Hydrophobic surface: 378.73  Hydrophilic surface: 123.956
 
 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:


MMs00067083
ASINEX-ZINC00061490