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ENAMINE-ZINC04207393

 MMsINC code: MMs01534981
Type: Neutral
Formula: C12H17NO2
SMILES:   O(C)c1cc(OC)ccc1C1NCCC1
InChI:   InChI=1/C12H17NO2/c1-14-9-5-6-10(12(8-9)15-2)11-4-3-7-13-11/h5-6,8,11,13H,3-4,7H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -1.77852  SlogP: 2.2238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780509  Sterimol/B1: 2.04091  Sterimol/B2: 2.96268  Sterimol/B3: 3.42757
  Sterimol/B4: 7.78283  Sterimol/L: 12.7069 
 
 Surface and Volume Properties
  Accessible surface: 433.684  Positive charged surface: 354.009  Negative charged surface: 79.6756  Volume: 214.875
  Hydrophobic surface: 402.923  Hydrophilic surface: 30.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01534982
ENAMINE-ZINC04207393