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FRINTON-ZINC02539362

 MMsINC code: MMs01728022
Type: Neutral
Formula: C8H9NO3
SMILES:   OCCc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C8H9NO3/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6,10H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4229 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: 0.0747388  Sterimol/B1: 2.5041  Sterimol/B2: 2.50714  Sterimol/B3: 2.9959
  Sterimol/B4: 6.38826  Sterimol/L: 11.6567 
 
 Surface and Volume Properties
  Accessible surface: 352.862  Positive charged surface: 183.273  Negative charged surface: 169.588  Volume: 152.125
  Hydrophobic surface: 215.947  Hydrophilic surface: 136.915
 
 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.