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OTAVA-ZINC04226607

 MMsINC code: MMs02583215
Type: Ionized
Formula: C18H12N2O4-2
SMILES:   O=C([O-])c1cc(Nc2cc(nc3c2cccc3C(=O)[O-])C)ccc1
InChI:   InChI=1/C18H14N2O4/c1-10-8-15(20-12-5-2-4-11(9-12)17(21)22)13-6-3-7-14(18(23)24)16(13)19-10/h2-9H,1H3,(H,19,20)(H,21,22)(H,23,24)/p-2

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Potential Energy
Epot(MMFF94)=85.9005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.304 g/mol  logS: -4.36683  SlogP: 1.01382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811292  Sterimol/B1: 1.97031  Sterimol/B2: 2.51223  Sterimol/B3: 4.86587
  Sterimol/B4: 8.57993  Sterimol/L: 15.0414 
 
 Surface and Volume Properties
  Accessible surface: 550.374  Positive charged surface: 253.234  Negative charged surface: 292.145  Volume: 292.125
  Hydrophobic surface: 357.056  Hydrophilic surface: 193.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs02583214
OTAVA-ZINC04226607