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KEYORGANICS-ZINC01610338

 MMsINC code: MMs02109781
Type: Neutral
Formula: C10H11NO4
SMILES:   O1CCOC1(C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C10H11NO4/c1-10(14-5-6-15-10)8-3-2-4-9(7-8)11(12)13/h2-4,7H,5-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -2.96596  SlogP: 2.1258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17897  Sterimol/B1: 2.07432  Sterimol/B2: 4.00093  Sterimol/B3: 4.82804
  Sterimol/B4: 5.34777  Sterimol/L: 11.8507 
 
 Surface and Volume Properties
  Accessible surface: 398.133  Positive charged surface: 230.872  Negative charged surface: 167.261  Volume: 186.375
  Hydrophobic surface: 284.124  Hydrophilic surface: 114.009
 
 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.