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NCID-ZINC01688440

 MMsINC code: MMs02321009
Type: Ionized
Formula: C19H13N2O3-
SMILES:   O=C1NC(Nc2c1ccc(c2)C(=O)[O-])c1c2c(ccc1)cccc2
InChI:   InChI=1/C19H14N2O3/c22-18-15-9-8-12(19(23)24)10-16(15)20-17(21-18)14-7-3-5-11-4-1-2-6-13(11)14/h1-10,17,20H,(H,21,22)(H,23,24)/p-1/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.324 g/mol  logS: -5.23267  SlogP: 2.1529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957532  Sterimol/B1: 2.90892  Sterimol/B2: 2.92265  Sterimol/B3: 4.1938
  Sterimol/B4: 6.591  Sterimol/L: 15.661 
 
 Surface and Volume Properties
  Accessible surface: 533.173  Positive charged surface: 259.086  Negative charged surface: 264.297  Volume: 292
  Hydrophobic surface: 369.269  Hydrophilic surface: 163.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs02321008
NCID-ZINC01688440