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PUBCHEM-ZINC04798436

 MMsINC code: MMs03173021
Type: Neutral
Formula: C12H19NO
SMILES:   OC(CN(CC)CC)c1ccccc1
InChI:   InChI=1/C12H19NO/c1-3-13(4-2)10-12(14)11-8-6-5-7-9-11/h5-9,12,14H,3-4,10H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -1.70821  SlogP: 2.1573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862661  Sterimol/B1: 2.5182  Sterimol/B2: 3.25767  Sterimol/B3: 3.78244
  Sterimol/B4: 6.06631  Sterimol/L: 12.9422 
 
 Surface and Volume Properties
  Accessible surface: 433.768  Positive charged surface: 287.776  Negative charged surface: 145.992  Volume: 216.125
  Hydrophobic surface: 357.126  Hydrophilic surface: 76.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03173022
PUBCHEM-ZINC04798436