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PUBCHEM-ZINC06320248

 MMsINC code: MMs03671221
Type: Ionized
Formula: C28H35N2O8+
SMILES:   O1CC[NH+](CC1)CCN1C(\C(=C(\O)/c2cc(C)c(OC)cc2)\C(=O)C1=O)c1c
c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C28H34N2O8/c1-17-14-18(6-7-20(17)34-2)25(31)23-24(19-15-21(35-3)27(37-5)22(16-19)36-4)30(28(33)26(23)32)9-8-29-10-12-38-13-11-29/h6-7,14-16,24,31H,8-13H2,1-5H3/p+1/b25-23+/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.594 g/mol  logS: -4.38957  SlogP: 1.46172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159413  Sterimol/B1: 3.75978  Sterimol/B2: 3.94832  Sterimol/B3: 7.56422
  Sterimol/B4: 10.9932  Sterimol/L: 19.9115 
 
 Surface and Volume Properties
  Accessible surface: 859.289  Positive charged surface: 704.24  Negative charged surface: 155.05  Volume: 506
  Hydrophobic surface: 712.183  Hydrophilic surface: 147.106
 
 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:


MMs03671214
PUBCHEM-ZINC06320248