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PUBCHEM-ZINC06293844

 MMsINC code: MMs03661418
Type: Neutral
Formula: C13H17ClN2O5
SMILES:   Clc1cc(NC2OCC(O)C(O)C2O)c(NC(=O)C)cc1
InChI:   InChI=1/C13H17ClN2O5/c1-6(17)15-8-3-2-7(14)4-9(8)16-13-12(20)11(19)10(18)5-21-13/h2-4,10-13,16,18-20H,5H2,1H3,(H,15,17)/t10-,11-,12+,13+/m1/s1

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Potential Energy
Epot(MMFF94)=107.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.741 g/mol  logS: -1.68967  SlogP: 0.1493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102529  Sterimol/B1: 2.11974  Sterimol/B2: 3.75046  Sterimol/B3: 4.35432
  Sterimol/B4: 9.61208  Sterimol/L: 13.5543 
 
 Surface and Volume Properties
  Accessible surface: 527.881  Positive charged surface: 312.358  Negative charged surface: 215.523  Volume: 267.5
  Hydrophobic surface: 342.602  Hydrophilic surface: 185.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.