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ACROSORGANICS-ZINC01690955

 MMsINC code: MMs00011082
Type: Neutral
Formula: C8H9NO4
SMILES:   O(C)c1cc(OC)ccc1[N+](=O)[O-]
InChI:   InChI=1/C8H9NO4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9097 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: 0.0245427  Sterimol/B1: 2.37498  Sterimol/B2: 2.37517  Sterimol/B3: 3.18031
  Sterimol/B4: 6.00542  Sterimol/L: 10.9394 
 
 Surface and Volume Properties
  Accessible surface: 363.22  Positive charged surface: 234.104  Negative charged surface: 129.115  Volume: 162
  Hydrophobic surface: 272.101  Hydrophilic surface: 91.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.