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ASINEX-ZINC04942940

 MMsINC code: MMs00407372
Type: Neutral
Formula: C16H20ClNO3
SMILES:   Clc1cc(ccc1OC)-c1oc(cc1)CNC(CC)CO
InChI:   InChI=1/C16H20ClNO3/c1-3-12(10-19)18-9-13-5-7-15(21-13)11-4-6-16(20-2)14(17)8-11/h4-8,12,18-19H,3,9-10H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.793 g/mol  logS: -4.38324  SlogP: 3.7355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372596  Sterimol/B1: 2.57452  Sterimol/B2: 3.88561  Sterimol/B3: 4.68697
  Sterimol/B4: 4.76864  Sterimol/L: 18.3443 
 
 Surface and Volume Properties
  Accessible surface: 581.03  Positive charged surface: 377.089  Negative charged surface: 203.94  Volume: 296
  Hydrophobic surface: 484.124  Hydrophilic surface: 96.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00407373
ASINEX-ZINC04942940