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NANOSIN-ZINC04257962

 MMsINC code: MMs02205610
Type: Neutral
Formula: C18H18N2O9
SMILES:   O1CCOc2cc([N+](=O)[O-])ccc2OCCOc2cc([N+](=O)[O-])ccc2OCC1
InChI:   InChI=1/C18H18N2O9/c21-19(22)13-2-4-16-17(11-13)28-8-6-25-5-7-26-15-3-1-14(20(23)24)12-18(15)29-10-9-27-16/h1-4,11-12H,5-10H2

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Potential Energy
Epot(MMFF94)=168.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.347 g/mol  logS: -5.25268  SlogP: 2.7486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264268  Sterimol/B1: 2.43878  Sterimol/B2: 3.58846  Sterimol/B3: 5.17784
  Sterimol/B4: 5.61904  Sterimol/L: 18.3668 
 
 Surface and Volume Properties
  Accessible surface: 606.363  Positive charged surface: 353.181  Negative charged surface: 253.182  Volume: 339.75
  Hydrophobic surface: 426.871  Hydrophilic surface: 179.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.