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IBS-ZINC00517126

 MMsINC code: MMs01743717
Type: Neutral
Formula: C17H20NO4+
SMILES:   O1c2c(OC1)cc1c(C3C4[N+](CCC4=CC(O)C3O)(C1)C)c2
InChI:   InChI=1/C17H20NO4/c1-18-3-2-9-4-12(19)17(20)15(16(9)18)11-6-14-13(21-8-22-14)5-10(11)7-18/h4-6,12,15-17,19-20H,2-3,7-8H2,1H3/q+1/t12-,15-,16+,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.35 g/mol  logS: -1.42941  SlogP: 1.1596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110717  Sterimol/B1: 2.40937  Sterimol/B2: 2.55829  Sterimol/B3: 4.64752
  Sterimol/B4: 7.5908  Sterimol/L: 13.4224 
 
 Surface and Volume Properties
  Accessible surface: 485.449  Positive charged surface: 368.806  Negative charged surface: 116.642  Volume: 276.375
  Hydrophobic surface: 305.784  Hydrophilic surface: 179.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.