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PUBCHEM-ZINC05966825

MMsINC code: MMs03466616

Type: Ionized
Formula: C21H26NO5+
SMILES:   O(C)c1c2-c3c(cc(OC)c(OC)c3)C(O)C3[NH+](CCc(cc1OC)c23)C
InChI:   InChI=1/C21H25NO5/c1-22-7-6-11-8-16(26-4)21(27-5)18-12-9-14(24-2)15(25-3)10-13(12)20(23)19(22)17(11)18/h8-10,19-20,23H,6-7H2,1-5H3/p+1/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=130.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.441 g/mol  logS: -3.96357  SlogP: 1.73787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944726  Sterimol/B1: 2.16473  Sterimol/B2: 3.4168  Sterimol/B3: 3.94613
  Sterimol/B4: 10.6808  Sterimol/L: 14.4423 
 
 Surface and Volume Properties
  Accessible surface: 612.785  Positive charged surface: 535.471  Negative charged surface: 72.2541  Volume: 361.25
  Hydrophobic surface: 523.571  Hydrophilic surface: 89.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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MMs03466615
PUBCHEM-ZINC05966825