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CHEMSTAR-ZINC02030291

 MMsINC code: MMs01079728
Type: Neutral
Formula: C8H11NO2
SMILES:   O(CCO)c1ccc(N)cc1
InChI:   InChI=1/C8H11NO2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.181 g/mol  logS: -0.9536  SlogP: 0.6399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260693  Sterimol/B1: 2.52806  Sterimol/B2: 2.71635  Sterimol/B3: 2.78884
  Sterimol/B4: 4.86293  Sterimol/L: 12.2628 
 
 Surface and Volume Properties
  Accessible surface: 359.824  Positive charged surface: 255.922  Negative charged surface: 103.901  Volume: 151
  Hydrophobic surface: 239.998  Hydrophilic surface: 119.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.