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PUBCHEM-ZINC06044554

 MMsINC code: MMs03510974
Type: Ionized
Formula: C21H27N2O5+
SMILES:   O(C)c1c(OC)cc(cc1OC)C([NH+]1CCCC1C(O)=O)c1ncc(cc1)C
InChI:   InChI=1/C21H26N2O5/c1-13-7-8-15(22-12-13)19(23-9-5-6-16(23)21(24)25)14-10-17(26-2)20(28-4)18(11-14)27-3/h7-8,10-12,16,19H,5-6,9H2,1-4H3,(H,24,25)/p+1/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.456 g/mol  logS: -2.75445  SlogP: 1.73262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.40199  Sterimol/B1: 2.4078  Sterimol/B2: 4.99427  Sterimol/B3: 6.09062
  Sterimol/B4: 10.3642  Sterimol/L: 14.213 
 
 Surface and Volume Properties
  Accessible surface: 654.168  Positive charged surface: 523.283  Negative charged surface: 130.886  Volume: 381.25
  Hydrophobic surface: 560.668  Hydrophilic surface: 93.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03510973
PUBCHEM-ZINC06044554