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ASINEX-ZINC04385896

 MMsINC code: MMs00330548
Type: Tautomer
Formula: C17H20N2O5
SMILES:   O(C)c1cc(ccc1)C1C2C(=NNC2=O)CC(O)(C)C1C(OC)=O
InChI:   InChI=1/C17H20N2O5/c1-17(22)8-11-13(15(20)19-18-11)12(14(17)16(21)24-3)9-5-4-6-10(7-9)23-2/h4-7,12-14,22H,8H2,1-3H3,(H,19,20)/t12-,13-,14-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=173.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.356 g/mol  logS: -2.28086  SlogP: 0.8247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23628  Sterimol/B1: 2.32619  Sterimol/B2: 4.36307  Sterimol/B3: 4.87806
  Sterimol/B4: 8.05591  Sterimol/L: 14.1968 
 
 Surface and Volume Properties
  Accessible surface: 521.82  Positive charged surface: 375.548  Negative charged surface: 146.272  Volume: 297.375
  Hydrophobic surface: 363.181  Hydrophilic surface: 158.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs00330547
ASINEX-ZINC04385896