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PUBCHEM-ZINC06522363

 MMsINC code: MMs03780699
Type: Neutral
Formula: C20H24N2O6
SMILES:   Oc1ccc(cc1C(NCCNC(C(O)=O)c1cc(ccc1O)C)C(O)=O)C
InChI:   InChI=1/C20H24N2O6/c1-11-3-5-15(23)13(9-11)17(19(25)26)21-7-8-22-18(20(27)28)14-10-12(2)4-6-16(14)24/h3-6,9-10,17-18,21-24H,7-8H2,1-2H3,(H,25,26)(H,27,28)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.42 g/mol  logS: -2.87584  SlogP: 2.03644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780978  Sterimol/B1: 1.99622  Sterimol/B2: 2.89447  Sterimol/B3: 5.17573
  Sterimol/B4: 7.4407  Sterimol/L: 17.8396 
 
 Surface and Volume Properties
  Accessible surface: 681.795  Positive charged surface: 433.157  Negative charged surface: 248.638  Volume: 363.25
  Hydrophobic surface: 433.72  Hydrophilic surface: 248.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03780700
PUBCHEM-ZINC06522363