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IBS-ZINC05245279

 MMsINC code: MMs01933763
Type: Neutral
Formula: C17H21ClN2O3
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)CNCC(O)C
InChI:   InChI=1/C17H21ClN2O3/c1-12(21)8-19-9-13-3-5-15(16(7-13)22-2)23-11-14-4-6-17(18)20-10-14/h3-7,10,12,19,21H,8-9,11H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.819 g/mol  logS: -2.90612  SlogP: 3.3258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632181  Sterimol/B1: 2.53776  Sterimol/B2: 3.4143  Sterimol/B3: 4.21037
  Sterimol/B4: 6.89349  Sterimol/L: 20.4669 
 
 Surface and Volume Properties
  Accessible surface: 633.024  Positive charged surface: 418.526  Negative charged surface: 214.498  Volume: 322.375
  Hydrophobic surface: 510.699  Hydrophilic surface: 122.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01933764
IBS-ZINC05245279