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ENAMINE-ZINC05445202

 MMsINC code: MMs01613875
Type: Neutral
Formula: C16H16ClNO3
SMILES:   Clc1cc(ccc1)COc1cc(ccc1)C(N)(C(O)=O)C
InChI:   InChI=1/C16H16ClNO3/c1-16(18,15(19)20)12-5-3-7-14(9-12)21-10-11-4-2-6-13(17)8-11/h2-9H,10,18H2,1H3,(H,19,20)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.761 g/mol  logS: -3.92542  SlogP: 3.7554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848893  Sterimol/B1: 2.94878  Sterimol/B2: 4.44345  Sterimol/B3: 4.70321
  Sterimol/B4: 5.21709  Sterimol/L: 15.5402 
 
 Surface and Volume Properties
  Accessible surface: 542.402  Positive charged surface: 279.935  Negative charged surface: 262.467  Volume: 280
  Hydrophobic surface: 392.784  Hydrophilic surface: 149.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01613876
ENAMINE-ZINC05445202