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NCID-ZINC01704134

 MMsINC code: MMs02333001
Type: Neutral
Formula: C15H14N2O6
SMILES:   O(CCCOc1cc([N+](=O)[O-])ccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H14N2O6/c18-16(19)12-4-1-6-14(10-12)22-8-3-9-23-15-7-2-5-13(11-15)17(20)21/h1-2,4-7,10-11H,3,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.285 g/mol  logS: -5.06221  SlogP: 3.3509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00545583  Sterimol/B1: 2.37333  Sterimol/B2: 2.3781  Sterimol/B3: 2.56386
  Sterimol/B4: 5.93708  Sterimol/L: 20.3085 
 
 Surface and Volume Properties
  Accessible surface: 566.881  Positive charged surface: 259.485  Negative charged surface: 307.396  Volume: 277.625
  Hydrophobic surface: 390.227  Hydrophilic surface: 176.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.