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ENAMINE-ZINC06875730

 MMsINC code: MMs01708008
Type: Ionized
Formula: C18H11N2O4-
SMILES:   O=C([O-])c1ccc(cc1)\C=C\c1nc2c(cc1)c([N+](=O)[O-])ccc2
InChI:   InChI=1/C18H12N2O4/c21-18(22)13-7-4-12(5-8-13)6-9-14-10-11-15-16(19-14)2-1-3-17(15)20(23)24/h1-11H,(H,21,22)/p-1/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8068 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: 0.016201  Sterimol/B1: 2.40318  Sterimol/B2: 2.4844  Sterimol/B3: 3.55989
  Sterimol/B4: 6.39957  Sterimol/L: 18.2571 
 
 Surface and Volume Properties
  Accessible surface: 556.752  Positive charged surface: 229.978  Negative charged surface: 321.713  Volume: 288
  Hydrophobic surface: 369.444  Hydrophilic surface: 187.308
 
 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:


MMs01708007
ENAMINE-ZINC06875730