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NCID-ZINC03872805

 MMsINC code: MMs02381521
Type: Ionized
Formula: C22H34N2O6+2
SMILES:   Oc1cc(ccc1O)C(O)C[NH2+]CCCCCC[NH2+]CC(O)c1cc(O)c(O)cc1
InChI:   InChI=1/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2/p+2/t21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.522 g/mol  logS: -1.56564  SlogP: 0.1542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151026  Sterimol/B1: 3.15901  Sterimol/B2: 3.3177  Sterimol/B3: 4.2263
  Sterimol/B4: 5.34028  Sterimol/L: 27.0171 
 
 Surface and Volume Properties
  Accessible surface: 791.778  Positive charged surface: 588.953  Negative charged surface: 202.825  Volume: 416.875
  Hydrophobic surface: 492.062  Hydrophilic surface: 299.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 2
  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: 0
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Parent related molecule:


MMs02381520
NCID-ZINC03872805