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ASINEX-ZINC04344244

 MMsINC code: MMs00326406
Type: Ionized
Formula: C15H19ClNO3+
SMILES:   Clc1cc(ccc1OC)-c1oc(cc1)C[NH2+]CC(O)C
InChI:   InChI=1/C15H18ClNO3/c1-10(18)8-17-9-12-4-6-14(20-12)11-3-5-15(19-2)13(16)7-11/h3-7,10,17-18H,8-9H2,1-2H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.774 g/mol  logS: -4.15708  SlogP: 2.3192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469679  Sterimol/B1: 2.80562  Sterimol/B2: 3.28372  Sterimol/B3: 3.90786
  Sterimol/B4: 7.49439  Sterimol/L: 16.4005 
 
 Surface and Volume Properties
  Accessible surface: 569.111  Positive charged surface: 374.541  Negative charged surface: 194.57  Volume: 285
  Hydrophobic surface: 477.356  Hydrophilic surface: 91.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00326405
ASINEX-ZINC04344244