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CHEMDIV-ZINC06876260

 MMsINC code: MMs01051408
Type: Neutral
Formula: C17H20N2O6
SMILES:   o1nc(cc1-c1cc2OCOc2cc1)COCC(=O)NC(COC)C
InChI:   InChI=1/C17H20N2O6/c1-11(7-21-2)18-17(20)9-22-8-13-6-15(25-19-13)12-3-4-14-16(5-12)24-10-23-14/h3-6,11H,7-10H2,1-2H3,(H,18,20)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=92.5929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.355 g/mol  logS: -3.29305  SlogP: 2.0044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165562  Sterimol/B1: 2.09935  Sterimol/B2: 2.73658  Sterimol/B3: 4.48163
  Sterimol/B4: 6.88734  Sterimol/L: 21.6034 
 
 Surface and Volume Properties
  Accessible surface: 643.154  Positive charged surface: 461.916  Negative charged surface: 181.237  Volume: 322.875
  Hydrophobic surface: 485.783  Hydrophilic surface: 157.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.