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PUBCHEM-ZINC01700945

 MMsINC code: MMs02818779
Type: Neutral
Formula: C8H11NO
SMILES:   OCCc1cccnc1C
InChI:   InChI=1/C8H11NO/c1-7-8(4-6-10)3-2-5-9-7/h2-3,5,10H,4,6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.182 g/mol  logS: -0.27262  SlogP: 0.92479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115073  Sterimol/B1: 2.22854  Sterimol/B2: 2.70842  Sterimol/B3: 2.72838
  Sterimol/B4: 6.0304  Sterimol/L: 10.7 
 
 Surface and Volume Properties
  Accessible surface: 328.198  Positive charged surface: 234.119  Negative charged surface: 94.0794  Volume: 146.625
  Hydrophobic surface: 262.556  Hydrophilic surface: 65.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.