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NCID-ZINC05760854

 MMsINC code: MMs02496302
Type: Neutral
Formula: C20H22ClNO8
SMILES:   Clc1ccc(Oc2ccc(N(OC3OC(CO)C(O)C(O)C3O)C(=O)C)cc2)cc1
InChI:   InChI=1/C20H22ClNO8/c1-11(24)22(30-20-19(27)18(26)17(25)16(10-23)29-20)13-4-8-15(9-5-13)28-14-6-2-12(21)3-7-14/h2-9,16-20,23,25-27H,10H2,1H3/t16-,17+,18+,19+,20-/m0/s1

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Potential Energy
Epot(MMFF94)=177.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.848 g/mol  logS: -3.62195  SlogP: 1.2167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605881  Sterimol/B1: 2.57129  Sterimol/B2: 3.48818  Sterimol/B3: 4.52226
  Sterimol/B4: 7.78076  Sterimol/L: 18.4464 
 
 Surface and Volume Properties
  Accessible surface: 660.848  Positive charged surface: 395.049  Negative charged surface: 265.799  Volume: 377.625
  Hydrophobic surface: 464.614  Hydrophilic surface: 196.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.