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ENAMINE-ZINC03309932

 MMsINC code: MMs01363223
Type: Neutral
Formula: C13H12ClNO4
SMILES:   Clc1cc(O)c(cc1)C(OCc1c(noc1C)C)=O
InChI:   InChI=1/C13H12ClNO4/c1-7-11(8(2)19-15-7)6-18-13(17)10-4-3-9(14)5-12(10)16/h3-5,16H,6H2,1-2H3

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Potential Energy
Epot(MMFF94)=59.6815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.695 g/mol  logS: -3.17998  SlogP: 3.27384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164826  Sterimol/B1: 1.969  Sterimol/B2: 3.85335  Sterimol/B3: 4.58437
  Sterimol/B4: 7.11378  Sterimol/L: 14.4011 
 
 Surface and Volume Properties
  Accessible surface: 497.925  Positive charged surface: 246.69  Negative charged surface: 251.235  Volume: 244.625
  Hydrophobic surface: 394.95  Hydrophilic surface: 102.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.