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CHEMBLOCK-ZINC00208669

MMsINC code: MMs00502499

Type: Ionized
Formula: C18H24FN2O3+
SMILES:   Fc1ccc(cc1)C1N(CC[NH+](CC)CC)C(=O)C(O)=C1C(=O)C
InChI:   InChI=1/C18H23FN2O3/c1-4-20(5-2)10-11-21-16(13-6-8-14(19)9-7-13)15(12(3)22)17(23)18(21)24/h6-9,16,23H,4-5,10-11H2,1-3H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.9964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.399 g/mol  logS: -2.92496  SlogP: 1.1303  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169838  Sterimol/B1: 2.38239  Sterimol/B2: 4.54407  Sterimol/B3: 6.35767
  Sterimol/B4: 6.94259  Sterimol/L: 14.1842 
 
 Surface and Volume Properties
  Accessible surface: 575.115  Positive charged surface: 366.271  Negative charged surface: 208.845  Volume: 330.375
  Hydrophobic surface: 411.671  Hydrophilic surface: 163.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs00502495
CHEMBLOCK-ZINC00208669