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APOLLO-ZINC00161677

 MMsINC code: MMs00046334
Type: Neutral
Formula: C8H9NO4
SMILES:   O(C)c1cccc(OC)c1[N+](=O)[O-]
InChI:   InChI=1/C8H9NO4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.163 g/mol  logS: -2.27587  SlogP: 1.612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377265  Sterimol/B1: 2.85688  Sterimol/B2: 2.87235  Sterimol/B3: 4.54081
  Sterimol/B4: 4.69649  Sterimol/L: 11.8506 
 
 Surface and Volume Properties
  Accessible surface: 368.662  Positive charged surface: 229.779  Negative charged surface: 138.884  Volume: 161.25
  Hydrophobic surface: 275.186  Hydrophilic surface: 93.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.