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ENAMINE-ZINC03418589

 MMsINC code: MMs01430494
Type: Tautomer
Formula: C18H25ClN2O3
SMILES:   Clc1ccc(cc1)COCC(O)CN1CCN(CC1)C(=O)C1CC1
InChI:   InChI=1/C18H25ClN2O3/c19-16-5-1-14(2-6-16)12-24-13-17(22)11-20-7-9-21(10-8-20)18(23)15-3-4-15/h1-2,5-6,15,17,22H,3-4,7-13H2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.862 g/mol  logS: -2.455  SlogP: 2.0381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451621  Sterimol/B1: 2.8772  Sterimol/B2: 4.15718  Sterimol/B3: 4.36928
  Sterimol/B4: 5.09106  Sterimol/L: 20.0946 
 
 Surface and Volume Properties
  Accessible surface: 653.913  Positive charged surface: 428.065  Negative charged surface: 225.848  Volume: 340.5
  Hydrophobic surface: 531.687  Hydrophilic surface: 122.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01430493
ENAMINE-ZINC03418589