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NCID-ZINC01595870

 MMsINC code: MMs02250071
Type: Neutral
Formula: C19H22N2O8
SMILES:   O(C(=O)c1c(C)c([nH]c1Cc1[nH]c(C(O)=O)c(C)c1C(OCC)=O)C(O)=O)C
C
InChI:   InChI=1/C19H22N2O8/c1-5-28-18(26)12-8(3)14(16(22)23)20-10(12)7-11-13(19(27)29-6-2)9(4)15(21-11)17(24)25/h20-21H,5-7H2,1-4H3,(H,22,23)(H,24,25)

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Potential Energy
Epot(MMFF94)=47.6796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.391 g/mol  logS: -2.36355  SlogP: 2.30021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135593  Sterimol/B1: 2.69664  Sterimol/B2: 5.17659  Sterimol/B3: 6.3486
  Sterimol/B4: 7.13968  Sterimol/L: 15.4939 
 
 Surface and Volume Properties
  Accessible surface: 648.458  Positive charged surface: 406.732  Negative charged surface: 241.726  Volume: 363.375
  Hydrophobic surface: 344.713  Hydrophilic surface: 303.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02250072
NCID-ZINC01595870