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CHEMBLOCK-ZINC04935336

 MMsINC code: MMs00580723
Type: Neutral
Formula: C19H24N2O6
SMILES:   O(C)c1cc(ccc1OC)C1c2c([nH]nc2O)CC(O)(C)C1C(OCC)=O
InChI:   InChI=1/C19H24N2O6/c1-5-27-18(23)16-14(10-6-7-12(25-3)13(8-10)26-4)15-11(9-19(16,2)24)20-21-17(15)22/h6-8,14,16,24H,5,9H2,1-4H3,(H2,20,21,22)/t14-,16-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=103.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.409 g/mol  logS: -2.5018  SlogP: 1.75077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272907  Sterimol/B1: 2.51841  Sterimol/B2: 3.45903  Sterimol/B3: 6.06988
  Sterimol/B4: 10.6353  Sterimol/L: 13.653 
 
 Surface and Volume Properties
  Accessible surface: 606.268  Positive charged surface: 472.4  Negative charged surface: 133.868  Volume: 345
  Hydrophobic surface: 398.681  Hydrophilic surface: 207.587
 
 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


MMs00580724
CHEMBLOCK-ZINC04935336