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AURORAFEINCHEMIE-ZINC05267107

 MMsINC code: MMs00473312
Type: Neutral
Formula: C16H19FN2O3
SMILES:   Fc1cc2cc(n(c2cc1)C)C(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C16H19FN2O3/c1-4-9(2)14(16(21)22)18-15(20)13-8-10-7-11(17)5-6-12(10)19(13)3/h5-9,14H,4H2,1-3H3,(H,18,20)(H,21,22)/t9-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.337 g/mol  logS: -3.40463  SlogP: 2.9057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985594  Sterimol/B1: 2.37959  Sterimol/B2: 2.60788  Sterimol/B3: 5.47081
  Sterimol/B4: 6.56024  Sterimol/L: 15.1553 
 
 Surface and Volume Properties
  Accessible surface: 537.284  Positive charged surface: 313.351  Negative charged surface: 218.084  Volume: 286.5
  Hydrophobic surface: 388.259  Hydrophilic surface: 149.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00473313
AURORAFEINCHEMIE-ZINC05267107