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NCID-ZINC05411599

 MMsINC code: MMs02460286
Type: Neutral
Formula: C12H16ClNO6
SMILES:   Clc1ccc(NC(=O)C(O)C(O)C(O)C(O)CO)cc1
InChI:   InChI=1/C12H16ClNO6/c13-6-1-3-7(4-2-6)14-12(20)11(19)10(18)9(17)8(16)5-15/h1-4,8-11,15-19H,5H2,(H,14,20)/t8-,9-,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=105.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.714 g/mol  logS: -1.30856  SlogP: -1.2856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568665  Sterimol/B1: 3.31158  Sterimol/B2: 3.39252  Sterimol/B3: 3.65543
  Sterimol/B4: 5.00275  Sterimol/L: 17.6312 
 
 Surface and Volume Properties
  Accessible surface: 511.733  Positive charged surface: 282.239  Negative charged surface: 229.494  Volume: 257.25
  Hydrophobic surface: 295.689  Hydrophilic surface: 216.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.