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ASINEX-ZINC04908576

 MMsINC code: MMs00402552
Type: Neutral
Formula: C17H20N2O6
SMILES:   O(C)c1cc(ccc1O)C1c2c([nH]nc2O)CC(O)(C)C1C(OC)=O
InChI:   InChI=1/C17H20N2O6/c1-17(23)7-9-13(15(21)19-18-9)12(14(17)16(22)25-3)8-4-5-10(20)11(6-8)24-2/h4-6,12,14,20,23H,7H2,1-3H3,(H2,18,19,21)/t12-,14+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=104.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.355 g/mol  logS: -1.76226  SlogP: 1.05767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.365202  Sterimol/B1: 2.73534  Sterimol/B2: 4.51235  Sterimol/B3: 6.15784
  Sterimol/B4: 6.57531  Sterimol/L: 12.5952 
 
 Surface and Volume Properties
  Accessible surface: 541.035  Positive charged surface: 408.708  Negative charged surface: 132.328  Volume: 306.875
  Hydrophobic surface: 308.387  Hydrophilic surface: 232.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00402553
ASINEX-ZINC04908576