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NCID-ZINC04983261

 MMsINC code: MMs02423647
Type: Ionized
Formula: C18H24NO5+
SMILES:   O(C)C1C(O)C2C3[NH+](CC=C3C1O)Cc1cc(OC)c(OC)cc12
InChI:   InChI=1/C18H23NO5/c1-22-12-6-9-8-19-5-4-10-15(19)14(11(9)7-13(12)23-2)17(21)18(24-3)16(10)20/h4,6-7,14-18,20-21H,5,8H2,1-3H3/p+1/t14-,15+,16+,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.392 g/mol  logS: -1.94178  SlogP: -0.4887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688401  Sterimol/B1: 3.28545  Sterimol/B2: 3.7019  Sterimol/B3: 4.86067
  Sterimol/B4: 6.92212  Sterimol/L: 15.568 
 
 Surface and Volume Properties
  Accessible surface: 567.214  Positive charged surface: 482.854  Negative charged surface: 84.3598  Volume: 317.375
  Hydrophobic surface: 442.397  Hydrophilic surface: 124.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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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MMs02423646
NCID-ZINC04983261