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PUBCHEM-ZINC02018917

 MMsINC code: MMs02854542
Type: Neutral
Formula: C8H9NO3
SMILES:   OCCc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C8H9NO3/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4,10H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.164 g/mol  logS: -2.0076  SlogP: 1.12957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922647  Sterimol/B1: 2.53249  Sterimol/B2: 2.60976  Sterimol/B3: 2.96056
  Sterimol/B4: 6.4333  Sterimol/L: 10.8077 
 
 Surface and Volume Properties
  Accessible surface: 340.395  Positive charged surface: 180.464  Negative charged surface: 159.931  Volume: 151.5
  Hydrophobic surface: 225.027  Hydrophilic surface: 115.368
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.