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PUBCHEM-ZINC01233340

 MMsINC code: MMs02790883
Type: Neutral
Formula: C10H13NO
SMILES:   Oc1c2CCCN(c2ccc1)C
InChI:   InChI=1/C10H13NO/c1-11-7-3-4-8-9(11)5-2-6-10(8)12/h2,5-6,12H,3-4,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.22 g/mol  logS: -1.33598  SlogP: 1.77457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948922  Sterimol/B1: 2.35991  Sterimol/B2: 2.53647  Sterimol/B3: 3.35772
  Sterimol/B4: 6.01766  Sterimol/L: 9.95048 
 
 Surface and Volume Properties
  Accessible surface: 352.695  Positive charged surface: 266.218  Negative charged surface: 86.4763  Volume: 170.375
  Hydrophobic surface: 297.824  Hydrophilic surface: 54.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.