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IBS-ZINC01448218

 MMsINC code: MMs01768061
Type: Ionized
Formula: C25H30N2O7+2
SMILES:   O1C=C(Oc2ccc(cc2)C(OCC)=O)C(=O)c2c1c(C[NH+]1CC[NH+](CC1)CCO)
c(O)cc2
InChI:   InChI=1/C25H28N2O7/c1-2-32-25(31)17-3-5-18(6-4-17)34-22-16-33-24-19(23(22)30)7-8-21(29)20(24)15-27-11-9-26(10-12-27)13-14-28/h3-8,16,28-29H,2,9-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.522 g/mol  logS: -4.31438  SlogP: -0.3935  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0836671  Sterimol/B1: 2.42798  Sterimol/B2: 3.99685  Sterimol/B3: 5.45959
  Sterimol/B4: 10.226  Sterimol/L: 17.2427 
 
 Surface and Volume Properties
  Accessible surface: 779.919  Positive charged surface: 551.007  Negative charged surface: 228.912  Volume: 445.875
  Hydrophobic surface: 569.257  Hydrophilic surface: 210.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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: 0
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Parent related molecule:


MMs01768060
IBS-ZINC01448218