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ASINEX-ZINC02284468

 MMsINC code: MMs00267540
Type: Neutral
Formula: C14H18ClNO4
SMILES:   Clc1ccc(cc1)CC(NC(OC(CC)C)=O)C(O)=O
InChI:   InChI=1/C14H18ClNO4/c1-3-9(2)20-14(19)16-12(13(17)18)8-10-4-6-11(15)7-5-10/h4-7,9,12H,3,8H2,1-2H3,(H,16,19)(H,17,18)/t9-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.754 g/mol  logS: -3.25562  SlogP: 2.86037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993084  Sterimol/B1: 3.22913  Sterimol/B2: 3.7496  Sterimol/B3: 4.12393
  Sterimol/B4: 8.77431  Sterimol/L: 12.3838 
 
 Surface and Volume Properties
  Accessible surface: 540.085  Positive charged surface: 300.094  Negative charged surface: 239.991  Volume: 277.125
  Hydrophobic surface: 376.573  Hydrophilic surface: 163.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00267541
ASINEX-ZINC02284468