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AURORAFEINCHEMIE-ZINC05302407

MMsINC code: MMs00473558

Type: Ionized
Formula: C16H18FN2O3-
SMILES:   Fc1cc2cc(n(c2cc1)C)C(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C16H19FN2O3/c1-9(2)6-12(16(21)22)18-15(20)14-8-10-7-11(17)4-5-13(10)19(14)3/h4-5,7-9,12H,6H2,1-3H3,(H,18,20)(H,21,22)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.329 g/mol  logS: -3.97853  SlogP: 1.571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110956  Sterimol/B1: 2.18641  Sterimol/B2: 3.71926  Sterimol/B3: 5.77653
  Sterimol/B4: 6.18253  Sterimol/L: 14.6987 
 
 Surface and Volume Properties
  Accessible surface: 544.654  Positive charged surface: 305.567  Negative charged surface: 233.519  Volume: 287.125
  Hydrophobic surface: 400.237  Hydrophilic surface: 144.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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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MMs00473557
AURORAFEINCHEMIE-ZINC05302407