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NCID-ZINC01558329

 MMsINC code: MMs02221326
Type: Neutral
Formula: C8H9NO5
SMILES:   O(C)c1c(OC)c(O)ccc1[N+](=O)[O-]
InChI:   InChI=1/C8H9NO5/c1-13-7-5(9(11)12)3-4-6(10)8(7)14-2/h3-4,10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.162 g/mol  logS: -1.91392  SlogP: 1.3176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162907  Sterimol/B1: 2.11459  Sterimol/B2: 2.49558  Sterimol/B3: 3.93495
  Sterimol/B4: 7.31091  Sterimol/L: 10.4387 
 
 Surface and Volume Properties
  Accessible surface: 371.314  Positive charged surface: 246.155  Negative charged surface: 125.158  Volume: 169.875
  Hydrophobic surface: 245.861  Hydrophilic surface: 125.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.