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CHEMDIV-ZINC06876264

 MMsINC code: MMs01051411
Type: Neutral
Formula: C17H20N2O5
SMILES:   o1nc(cc1-c1cc2OCOc2cc1)COCC(=O)NC(C)(C)C
InChI:   InChI=1/C17H20N2O5/c1-17(2,3)18-16(20)9-21-8-12-7-14(24-19-12)11-4-5-13-15(6-11)23-10-22-13/h4-7H,8-10H2,1-3H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=96.5596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.356 g/mol  logS: -3.80483  SlogP: 2.768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231163  Sterimol/B1: 2.35838  Sterimol/B2: 2.87456  Sterimol/B3: 4.8894
  Sterimol/B4: 6.83468  Sterimol/L: 19.514 
 
 Surface and Volume Properties
  Accessible surface: 606.661  Positive charged surface: 402.926  Negative charged surface: 203.735  Volume: 310.125
  Hydrophobic surface: 430.198  Hydrophilic surface: 176.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.