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ENAMINE-ZINC02726012

 MMsINC code: MMs01286555
Type: Neutral
Formula: C17H22FN3O4
SMILES:   Fc1ccc(cc1)C1(NC(=O)N(CC(=O)NC(COC)C)C1=O)CC
InChI:   InChI=1/C17H22FN3O4/c1-4-17(12-5-7-13(18)8-6-12)15(23)21(16(24)20-17)9-14(22)19-11(2)10-25-3/h5-8,11H,4,9-10H2,1-3H3,(H,19,22)(H,20,24)/t11-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.378 g/mol  logS: -3.26877  SlogP: 1.4454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755057  Sterimol/B1: 2.45633  Sterimol/B2: 3.38688  Sterimol/B3: 4.87391
  Sterimol/B4: 6.93656  Sterimol/L: 18.0307 
 
 Surface and Volume Properties
  Accessible surface: 598.453  Positive charged surface: 398.906  Negative charged surface: 199.548  Volume: 324.125
  Hydrophobic surface: 451.144  Hydrophilic surface: 147.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.