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ASINEX-ZINC00097009

 MMsINC code: MMs00074227
Type: Ionized
Formula: C20H12NO4-
SMILES:   O=C1N(C(=O)c2c3c1ccc(c3ccc2)C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C20H13NO4/c1-11-5-7-12(8-6-11)21-18(22)15-4-2-3-13-14(20(24)25)9-10-16(17(13)15)19(21)23/h2-10H,1H3,(H,24,25)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.319 g/mol  logS: -6.34024  SlogP: 2.31232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145654  Sterimol/B1: 2.62496  Sterimol/B2: 2.63921  Sterimol/B3: 4.50576
  Sterimol/B4: 5.28303  Sterimol/L: 16.6873 
 
 Surface and Volume Properties
  Accessible surface: 535.937  Positive charged surface: 254.48  Negative charged surface: 270.835  Volume: 299.625
  Hydrophobic surface: 398.05  Hydrophilic surface: 137.887
 
 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:


MMs00074226
ASINEX-ZINC00097009