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PUBCHEM-ZINC05930820

 MMsINC code: MMs03449427
Type: Neutral
Formula: C14H17ClN2O4
SMILES:   Clc1nc2cc(C)c(cc2n1C1OC(CO)C(O)C1O)C
InChI:   InChI=1/C14H17ClN2O4/c1-6-3-8-9(4-7(6)2)17(14(15)16-8)13-12(20)11(19)10(5-18)21-13/h3-4,10-13,18-20H,5H2,1-2H3/t10-,11-,12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=91.8947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.753 g/mol  logS: -3.54705  SlogP: 1.01354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730212  Sterimol/B1: 3.67907  Sterimol/B2: 3.82708  Sterimol/B3: 4.36261
  Sterimol/B4: 4.74927  Sterimol/L: 14.5397 
 
 Surface and Volume Properties
  Accessible surface: 518.393  Positive charged surface: 314.039  Negative charged surface: 204.354  Volume: 275.25
  Hydrophobic surface: 333.713  Hydrophilic surface: 184.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03449428
PUBCHEM-ZINC05930820