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PUBCHEM-ZINC00336698

 MMsINC code: MMs02657997
Type: Neutral
Formula: C7H9NO2
SMILES:   O(C)c1ccncc1OC
InChI:   InChI=1/C7H9NO2/c1-9-6-3-4-8-5-7(6)10-2/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.154 g/mol  logS: -0.2275  SlogP: 1.0988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031897  Sterimol/B1: 2.37243  Sterimol/B2: 2.37961  Sterimol/B3: 2.51187
  Sterimol/B4: 6.00019  Sterimol/L: 9.56897 
 
 Surface and Volume Properties
  Accessible surface: 324.368  Positive charged surface: 275.378  Negative charged surface: 48.9898  Volume: 135.75
  Hydrophobic surface: 288.915  Hydrophilic surface: 35.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.