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CHEMBRIDGE-ZINC02890312

 MMsINC code: MMs00736570
Type: Neutral
Formula: C17H20ClNO3
SMILES:   Clc1ccc(cc1)-c1n(CCCOC)c(cc1)CCC(O)=O
InChI:   InChI=1/C17H20ClNO3/c1-22-12-2-11-19-15(8-10-17(20)21)7-9-16(19)13-3-5-14(18)6-4-13/h3-7,9H,2,8,10-12H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.804 g/mol  logS: -3.2617  SlogP: 4.12857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571559  Sterimol/B1: 2.06889  Sterimol/B2: 2.48006  Sterimol/B3: 3.58677
  Sterimol/B4: 10.4203  Sterimol/L: 16.3422 
 
 Surface and Volume Properties
  Accessible surface: 573.963  Positive charged surface: 338.935  Negative charged surface: 235.028  Volume: 307.5
  Hydrophobic surface: 455.615  Hydrophilic surface: 118.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00736571
CHEMBRIDGE-ZINC02890312