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IFLAB-ZINC04376410

 MMsINC code: MMs02050245
Type: Neutral
Formula: C17H19ClN2O3
SMILES:   Clc1cc(ccc1)C(=O)NCC(N1CCOCC1)c1occc1
InChI:   InChI=1/C17H19ClN2O3/c18-14-4-1-3-13(11-14)17(21)19-12-15(16-5-2-8-23-16)20-6-9-22-10-7-20/h1-5,8,11,15H,6-7,9-10,12H2,(H,19,21)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.803 g/mol  logS: -3.97414  SlogP: 2.8318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115624  Sterimol/B1: 3.41771  Sterimol/B2: 3.81003  Sterimol/B3: 4.56765
  Sterimol/B4: 6.00994  Sterimol/L: 15.4695 
 
 Surface and Volume Properties
  Accessible surface: 576.265  Positive charged surface: 334.303  Negative charged surface: 241.962  Volume: 309.5
  Hydrophobic surface: 524.597  Hydrophilic surface: 51.668
 
 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


MMs02050246
IFLAB-ZINC04376410