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PUBCHEM-ZINC05419779

 MMsINC code: MMs03263458
Type: Neutral
Formula: C8H11NO
SMILES:   Oc1c(C)c(N)ccc1C
InChI:   InChI=1/C8H11NO/c1-5-3-4-7(9)6(2)8(5)10/h3-4,10H,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.182 g/mol  logS: -1.06475  SlogP: 1.59124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396397  Sterimol/B1: 2.50418  Sterimol/B2: 2.53834  Sterimol/B3: 3.87341
  Sterimol/B4: 4.46781  Sterimol/L: 9.53048 
 
 Surface and Volume Properties
  Accessible surface: 325.834  Positive charged surface: 215.282  Negative charged surface: 110.552  Volume: 145.375
  Hydrophobic surface: 237.682  Hydrophilic surface: 88.152
 
 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.