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ALFAAESAR-ZINC02146927

 MMsINC code: MMs00022603
Type: Neutral
Formula: C8H7NO3
SMILES:   O=Cc1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C8H7NO3/c1-6-2-3-7(5-10)4-8(6)9(11)12/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.148 g/mol  logS: -2.34169  SlogP: 1.71572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0260596  Sterimol/B1: 2.37544  Sterimol/B2: 2.50469  Sterimol/B3: 3.25101
  Sterimol/B4: 5.55086  Sterimol/L: 10.1836 
 
 Surface and Volume Properties
  Accessible surface: 333.832  Positive charged surface: 159.39  Negative charged surface: 174.442  Volume: 145.625
  Hydrophobic surface: 197.089  Hydrophilic surface: 136.743
 
 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.