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CHEMDIV-ZINC04178311

 MMsINC code: MMs00930992
Type: Tautomer
Formula: C18H22N2O4
SMILES:   O1CC(O)C(O)C(O)C1N1CCc2c1cc1c(nc(cc1C)C)c2
InChI:   InChI=1/C18H22N2O4/c1-9-5-10(2)19-13-6-11-3-4-20(14(11)7-12(9)13)18-17(23)16(22)15(21)8-24-18/h5-7,15-18,21-23H,3-4,8H2,1-2H3/t15-,16-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.384 g/mol  logS: -2.4366  SlogP: 0.65311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184841  Sterimol/B1: 2.17172  Sterimol/B2: 2.55619  Sterimol/B3: 6.01653
  Sterimol/B4: 8.10321  Sterimol/L: 14.5376 
 
 Surface and Volume Properties
  Accessible surface: 548.125  Positive charged surface: 393.154  Negative charged surface: 150.777  Volume: 309
  Hydrophobic surface: 393.386  Hydrophilic surface: 154.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs00930991
CHEMDIV-ZINC04178311