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NCID-ZINC01662840

 MMsINC code: MMs02299521
Type: Ionized
Formula: C19H12NO4-
SMILES:   OC1(N(C(=O)c2c1cccc2)c1c2c(ccc1)cccc2)C(=O)[O-]
InChI:   InChI=1/C19H13NO4/c21-17-14-9-3-4-10-15(14)19(24,18(22)23)20(17)16-11-5-7-12-6-1-2-8-13(12)16/h1-11,24H,(H,22,23)/p-1/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.308 g/mol  logS: -5.35887  SlogP: 1.7067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672171  Sterimol/B1: 2.92383  Sterimol/B2: 3.04455  Sterimol/B3: 3.91212
  Sterimol/B4: 7.37499  Sterimol/L: 14.3191 
 
 Surface and Volume Properties
  Accessible surface: 509.181  Positive charged surface: 228.701  Negative charged surface: 271.268  Volume: 284.625
  Hydrophobic surface: 387.017  Hydrophilic surface: 122.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02299520
NCID-ZINC01662840