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PUBCHEM-ZINC05357883

 MMsINC code: MMs03247624
Type: Neutral
Formula: C7H9NO3
SMILES:   O(C)c1cc(OC)[n+]([O-])cc1
InChI:   InChI=1/C7H9NO3/c1-10-6-3-4-8(9)7(5-6)11-2/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.153 g/mol  logS: -0.87205  SlogP: 0.3372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220716  Sterimol/B1: 2.37481  Sterimol/B2: 2.37533  Sterimol/B3: 3.42768
  Sterimol/B4: 4.42769  Sterimol/L: 11.853 
 
 Surface and Volume Properties
  Accessible surface: 334.107  Positive charged surface: 238.716  Negative charged surface: 95.3909  Volume: 145.625
  Hydrophobic surface: 291.416  Hydrophilic surface: 42.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.