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ASINEX-ZINC04632238

 MMsINC code: MMs00356760
Type: Neutral
Formula: C18H22N2O6
SMILES:   O(C)c1cc(ccc1OC)C1c2c([nH]nc2O)CC(O)(C)C1C(OC)=O
InChI:   InChI=1/C18H22N2O6/c1-18(23)8-10-14(16(21)20-19-10)13(15(18)17(22)26-4)9-5-6-11(24-2)12(7-9)25-3/h5-7,13,15,23H,8H2,1-4H3,(H2,19,20,21)/t13-,15+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=115.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.382 g/mol  logS: -2.17459  SlogP: 1.36067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322992  Sterimol/B1: 3.17248  Sterimol/B2: 4.81382  Sterimol/B3: 5.30141
  Sterimol/B4: 7.45915  Sterimol/L: 13.8539 
 
 Surface and Volume Properties
  Accessible surface: 568.302  Positive charged surface: 451.812  Negative charged surface: 116.49  Volume: 328.75
  Hydrophobic surface: 376.213  Hydrophilic surface: 192.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00356761
ASINEX-ZINC04632238