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AURORAFEINCHEMIE-ZINC05321939

 MMsINC code: MMs00473718
Type: Neutral
Formula: C18H22FN3O5
SMILES:   Fc1ccc(N2CC(CC2=O)C(=O)NC(C(C)C)C(=O)NCC(O)=O)cc1
InChI:   InChI=1/C18H22FN3O5/c1-10(2)16(18(27)20-8-15(24)25)21-17(26)11-7-14(23)22(9-11)13-5-3-12(19)4-6-13/h3-6,10-11,16H,7-9H2,1-2H3,(H,20,27)(H,21,26)(H,24,25)/t11-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.388 g/mol  logS: -2.63493  SlogP: 0.5202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612235  Sterimol/B1: 2.19697  Sterimol/B2: 3.62542  Sterimol/B3: 5.23192
  Sterimol/B4: 5.8011  Sterimol/L: 20.7718 
 
 Surface and Volume Properties
  Accessible surface: 623.629  Positive charged surface: 373.474  Negative charged surface: 250.155  Volume: 342.125
  Hydrophobic surface: 380.088  Hydrophilic surface: 243.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00473719
AURORAFEINCHEMIE-ZINC05321939