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NCID-ZINC04994863

 MMsINC code: MMs02425830
Type: Ionized
Formula: C17H11N2O4-
SMILES:   O1C2C=CC1C(C(=O)[O-])=C2C(=O)Nc1c2ncccc2ccc1
InChI:   InChI=1/C17H12N2O4/c20-16(13-11-6-7-12(23-11)14(13)17(21)22)19-10-5-1-3-9-4-2-8-18-15(9)10/h1-8,11-12H,(H,19,20)(H,21,22)/p-1/t11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.285 g/mol  logS: -3.90294  SlogP: 0.557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237914  Sterimol/B1: 2.54862  Sterimol/B2: 3.00756  Sterimol/B3: 3.19995
  Sterimol/B4: 7.64025  Sterimol/L: 14.2995 
 
 Surface and Volume Properties
  Accessible surface: 497.092  Positive charged surface: 281.856  Negative charged surface: 209.953  Volume: 268.5
  Hydrophobic surface: 319.275  Hydrophilic surface: 177.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02425829
NCID-ZINC04994863