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NCID-ZINC05758121

 MMsINC code: MMs02494429
Type: Ionized
Formula: C19H15N2O3-
SMILES:   O(C)c1ccc2c(cccc2)c1\C=N/Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C19H16N2O3/c1-24-18-11-10-13-6-2-3-7-14(13)16(18)12-20-21-17-9-5-4-8-15(17)19(22)23/h2-12,21H,1H3,(H,22,23)/p-1/b20-12-

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Potential Energy
Epot(MMFF94)=90.9884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.34 g/mol  logS: -5.16502  SlogP: 2.6579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208333  Sterimol/B1: 2.48198  Sterimol/B2: 4.63022  Sterimol/B3: 4.98689
  Sterimol/B4: 9.46644  Sterimol/L: 13.6877 
 
 Surface and Volume Properties
  Accessible surface: 535.949  Positive charged surface: 310.899  Negative charged surface: 219.922  Volume: 306.25
  Hydrophobic surface: 448.646  Hydrophilic surface: 87.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02494428
NCID-ZINC05758121