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PUBCHEM-ZINC05357076

 MMsINC code: MMs03247362
Type: Neutral
Formula: C7H9NO3
SMILES:   O(C)c1cc(OC)c[n+]([O-])c1
InChI:   InChI=1/C7H9NO3/c1-10-6-3-7(11-2)5-8(9)4-6/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.153 g/mol  logS: -0.56079  SlogP: 0.3372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223622  Sterimol/B1: 2.37575  Sterimol/B2: 2.37626  Sterimol/B3: 3.42881
  Sterimol/B4: 5.10326  Sterimol/L: 11.8612 
 
 Surface and Volume Properties
  Accessible surface: 338.218  Positive charged surface: 224.117  Negative charged surface: 114.101  Volume: 144.125
  Hydrophobic surface: 273.607  Hydrophilic surface: 64.611
 
 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.