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ENAMINE-ZINC06085257

 MMsINC code: MMs01654540
Type: Ionized
Formula: C18H11N2O4-
SMILES:   O=C([O-])c1ccc(cc1)\C=C\c1nc2c(cc1)cccc2[N+](=O)[O-]
InChI:   InChI=1/C18H12N2O4/c21-18(22)14-7-4-12(5-8-14)6-10-15-11-9-13-2-1-3-16(20(23)24)17(13)19-15/h1-11H,(H,21,22)/p-1/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.296 g/mol  logS: -5.3937  SlogP: 2.6769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195499  Sterimol/B1: 2.77079  Sterimol/B2: 3.32409  Sterimol/B3: 4.86468
  Sterimol/B4: 4.97583  Sterimol/L: 17.836 
 
 Surface and Volume Properties
  Accessible surface: 553.704  Positive charged surface: 228.253  Negative charged surface: 320.044  Volume: 286.625
  Hydrophobic surface: 367.737  Hydrophilic surface: 185.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01654539
ENAMINE-ZINC06085257