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PUBCHEM-ZINC05967190

 MMsINC code: MMs03466984
Type: Ionized
Formula: C18H26NO4+
SMILES:   O(C(=O)C(CO)c1ccc(OC)cc1)C1CC2[NH+](C(C1)CC2)C
InChI:   InChI=1/C18H25NO4/c1-19-13-5-6-14(19)10-16(9-13)23-18(21)17(11-20)12-3-7-15(22-2)8-4-12/h3-4,7-8,13-14,16-17,20H,5-6,9-11H2,1-2H3/p+1/t13-,14+,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.409 g/mol  logS: -2.52874  SlogP: 0.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07739  Sterimol/B1: 2.82474  Sterimol/B2: 3.75375  Sterimol/B3: 5.19052
  Sterimol/B4: 5.78499  Sterimol/L: 17.7411 
 
 Surface and Volume Properties
  Accessible surface: 589.282  Positive charged surface: 459.42  Negative charged surface: 129.862  Volume: 323
  Hydrophobic surface: 480.762  Hydrophilic surface: 108.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03466983
PUBCHEM-ZINC05967190