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PUBCHEM-ZINC00389577

 MMsINC code: MMs02671416
Type: Neutral
Formula: C8H11NO
SMILES:   OCc1cc(N)c(cc1)C
InChI:   InChI=1/C8H11NO/c1-6-2-3-7(5-10)4-8(6)9/h2-4,10H,5,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.182 g/mol  logS: -1.03725  SlogP: 1.33592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444646  Sterimol/B1: 2.4867  Sterimol/B2: 2.72185  Sterimol/B3: 3.39198
  Sterimol/B4: 4.78298  Sterimol/L: 10.5207 
 
 Surface and Volume Properties
  Accessible surface: 337.29  Positive charged surface: 226.711  Negative charged surface: 110.579  Volume: 144.125
  Hydrophobic surface: 221.665  Hydrophilic surface: 115.625
 
 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.