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PUBCHEM-ZINC03059465

 MMsINC code: MMs02987867
Type: Neutral
Formula: C20H18N2O5
SMILES:   O(c1cc([N+](=O)[O-])cc(Oc2ccc(OCC)cc2)c1)c1ccc(N)cc1
InChI:   InChI=1/C20H18N2O5/c1-2-25-16-7-9-18(10-8-16)27-20-12-15(22(23)24)11-19(13-20)26-17-5-3-14(21)4-6-17/h3-13H,2,21H2,1H3

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Potential Energy
Epot(MMFF94)=116.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.373 g/mol  logS: -5.839  SlogP: 5.1603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455334  Sterimol/B1: 3.02044  Sterimol/B2: 3.73937  Sterimol/B3: 3.85355
  Sterimol/B4: 6.07058  Sterimol/L: 19.9742 
 
 Surface and Volume Properties
  Accessible surface: 642.309  Positive charged surface: 366.447  Negative charged surface: 275.861  Volume: 335.25
  Hydrophobic surface: 470.874  Hydrophilic surface: 171.435
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.