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ASINEX-ZINC04108380

 MMsINC code: MMs00304023
Type: Neutral
Formula: C17H19NO6
SMILES:   OC12C(C(OCCOCC)=O)=C(NC1(O)c1c(cccc1)C2=O)C
InChI:   InChI=1/C17H19NO6/c1-3-23-8-9-24-15(20)13-10(2)18-17(22)12-7-5-4-6-11(12)14(19)16(13,17)21/h4-7,18,21-22H,3,8-9H2,1-2H3/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=90.4062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.34 g/mol  logS: -2.84519  SlogP: 0.5275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956987  Sterimol/B1: 3.2572  Sterimol/B2: 3.39447  Sterimol/B3: 4.5098
  Sterimol/B4: 8.01092  Sterimol/L: 14.3185 
 
 Surface and Volume Properties
  Accessible surface: 561.195  Positive charged surface: 376.057  Negative charged surface: 185.138  Volume: 302.75
  Hydrophobic surface: 410.638  Hydrophilic surface: 150.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.