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ASINEX-ZINC04908833

 MMsINC code: MMs00402728
Type: Neutral
Formula: C19H22N2O6
SMILES:   O(C)c1cc(ccc1O)C1c2c([nH]nc2O)CC(O)(C)C1C(OCC=C)=O
InChI:   InChI=1/C19H22N2O6/c1-4-7-27-18(24)16-14(10-5-6-12(22)13(8-10)26-3)15-11(9-19(16,2)25)20-21-17(15)23/h4-6,8,14,16,22,25H,1,7,9H2,2-3H3,(H2,20,21,23)/t14-,16-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=98.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.393 g/mol  logS: -2.25849  SlogP: 1.61387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226209  Sterimol/B1: 2.3645  Sterimol/B2: 4.63642  Sterimol/B3: 6.42558
  Sterimol/B4: 7.21885  Sterimol/L: 13.9695 
 
 Surface and Volume Properties
  Accessible surface: 609.783  Positive charged surface: 430.528  Negative charged surface: 179.255  Volume: 340.125
  Hydrophobic surface: 319.35  Hydrophilic surface: 290.433
 
 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


MMs00402729
ASINEX-ZINC04908833