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PUBCHEM-ZINC06458020

 MMsINC code: MMs03744341
Type: Ionized
Formula: C27H33N2O8+
SMILES:   O1c2cc(ccc2OC1)C(=O)C=1C(N(CC[NH+](CC)CC)C(=O)C=1O)c1cc(OC)c
(OC)c(OC)c1
InChI:   InChI=1/C27H32N2O8/c1-6-28(7-2)10-11-29-23(17-13-20(33-3)26(35-5)21(14-17)34-4)22(25(31)27(29)32)24(30)16-8-9-18-19(12-16)37-15-36-18/h8-9,12-14,23,31H,6-7,10-11,15H2,1-5H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.567 g/mol  logS: -4.49676  SlogP: 2.0396  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.356521  Sterimol/B1: 2.91623  Sterimol/B2: 3.62968  Sterimol/B3: 9.17636
  Sterimol/B4: 10.3067  Sterimol/L: 17.5081 
 
 Surface and Volume Properties
  Accessible surface: 823.937  Positive charged surface: 622.241  Negative charged surface: 201.696  Volume: 488.125
  Hydrophobic surface: 592.904  Hydrophilic surface: 231.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03744337
PUBCHEM-ZINC06458020