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OAKWOOD-ZINC02549465

 MMsINC code: MMs02545766
Type: Neutral
Formula: C13H12N2O4
SMILES:   O(c1cc(N)cc([N+](=O)[O-])c1)c1ccc(OC)cc1
InChI:   InChI=1/C13H12N2O4/c1-18-11-2-4-12(5-3-11)19-13-7-9(14)6-10(8-13)15(16)17/h2-8H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.249 g/mol  logS: -3.72908  SlogP: 2.9779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867544  Sterimol/B1: 3.15196  Sterimol/B2: 4.62602  Sterimol/B3: 4.7397
  Sterimol/B4: 5.27572  Sterimol/L: 14.6969 
 
 Surface and Volume Properties
  Accessible surface: 472.544  Positive charged surface: 274.355  Negative charged surface: 198.189  Volume: 233.375
  Hydrophobic surface: 319.291  Hydrophilic surface: 153.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.