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PUBCHEM-ZINC06069980

 MMsINC code: MMs03522871
Type: Neutral
Formula: C11H17NO
SMILES:   Oc1c(cc(cc1C)CC(N)C)C
InChI:   InChI=1/C11H17NO/c1-7-4-10(6-9(3)12)5-8(2)11(7)13/h4-5,9,13H,6,12H2,1-3H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.39747  SlogP: 1.89871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806718  Sterimol/B1: 2.25929  Sterimol/B2: 2.88554  Sterimol/B3: 3.31808
  Sterimol/B4: 7.17556  Sterimol/L: 11.7609 
 
 Surface and Volume Properties
  Accessible surface: 412.484  Positive charged surface: 289.947  Negative charged surface: 122.537  Volume: 196.375
  Hydrophobic surface: 306.47  Hydrophilic surface: 106.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03522872
PUBCHEM-ZINC06069980