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PUBCHEM-ZINC01435982

 MMsINC code: MMs02805361
Type: Neutral
Formula: C8H11NO
SMILES:   OCCc1cc(cnc1)C
InChI:   InChI=1/C8H11NO/c1-7-4-8(2-3-10)6-9-5-7/h4-6,10H,2-3H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.182 g/mol  logS: -0.1197  SlogP: 0.92479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815185  Sterimol/B1: 2.46701  Sterimol/B2: 2.55417  Sterimol/B3: 3.02522
  Sterimol/B4: 5.05133  Sterimol/L: 10.9932 
 
 Surface and Volume Properties
  Accessible surface: 337.343  Positive charged surface: 252.502  Negative charged surface: 84.8417  Volume: 147.125
  Hydrophobic surface: 268.73  Hydrophilic surface: 68.613
 
 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.