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ASINEX-ZINC01679855

 MMsINC code: MMs00255705
Type: Neutral
Formula: C11H12N2O6
SMILES:   O1CC([N+](=O)[O-])(COC1c1cc([N+](=O)[O-])ccc1)C
InChI:   InChI=1/C11H12N2O6/c1-11(13(16)17)6-18-10(19-7-11)8-3-2-4-9(5-8)12(14)15/h2-5,10H,6-7H2,1H3/t10-,11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.225 g/mol  logS: -3.55144  SlogP: 1.7711  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0861998  Sterimol/B1: 2.27254  Sterimol/B2: 3.7417  Sterimol/B3: 4.88877
  Sterimol/B4: 5.14113  Sterimol/L: 14.2428 
 
 Surface and Volume Properties
  Accessible surface: 448.261  Positive charged surface: 209.804  Negative charged surface: 238.457  Volume: 223
  Hydrophobic surface: 267.657  Hydrophilic surface: 180.604
 
 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.