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ENAMINE-ZINC03261765

 MMsINC code: MMs01337166
Type: Ionized
Formula: C19H15N2O4-
SMILES:   O(C)c1ccccc1\C=C/1\N=C(N(CC(=O)[O-])C\1=O)c1ccccc1
InChI:   InChI=1/C19H16N2O4/c1-25-16-10-6-5-9-14(16)11-15-19(24)21(12-17(22)23)18(20-15)13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,22,23)/p-1/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.339 g/mol  logS: -4.70188  SlogP: 1.075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498853  Sterimol/B1: 2.5097  Sterimol/B2: 3.1743  Sterimol/B3: 3.601
  Sterimol/B4: 8.18503  Sterimol/L: 16.0895 
 
 Surface and Volume Properties
  Accessible surface: 578.948  Positive charged surface: 337.728  Negative charged surface: 241.219  Volume: 312.625
  Hydrophobic surface: 457.236  Hydrophilic surface: 121.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01337165
ENAMINE-ZINC03261765