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PUBCHEM-ZINC00125075

 MMsINC code: MMs02634153
Type: Neutral
Formula: C8H11NO
SMILES:   Oc1ccc(cc1N)CC
InChI:   InChI=1/C8H11NO/c1-2-6-3-4-8(10)7(9)5-6/h3-5,10H,2,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.182 g/mol  logS: -1.73295  SlogP: 1.53677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719324  Sterimol/B1: 2.09229  Sterimol/B2: 3.40416  Sterimol/B3: 3.63386
  Sterimol/B4: 4.50823  Sterimol/L: 10.5845 
 
 Surface and Volume Properties
  Accessible surface: 339.936  Positive charged surface: 229.151  Negative charged surface: 110.786  Volume: 143.25
  Hydrophobic surface: 211.497  Hydrophilic surface: 128.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.