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PUBCHEM-ZINC01081591

 MMsINC code: MMs02765981
Type: Neutral
Formula: C12H16ClNO5
SMILES:   Clc1ccc(NC2OC(C(O)CO)C(O)C2O)cc1
InChI:   InChI=1/C12H16ClNO5/c13-6-1-3-7(4-2-6)14-12-10(18)9(17)11(19-12)8(16)5-15/h1-4,8-12,14-18H,5H2/t8-,9+,10+,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=90.9999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.715 g/mol  logS: -1.27768  SlogP: -0.4482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128123  Sterimol/B1: 2.70052  Sterimol/B2: 4.74888  Sterimol/B3: 4.93934
  Sterimol/B4: 5.16353  Sterimol/L: 14.5448 
 
 Surface and Volume Properties
  Accessible surface: 504.241  Positive charged surface: 299.964  Negative charged surface: 204.277  Volume: 250.75
  Hydrophobic surface: 307.018  Hydrophilic surface: 197.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.