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AURORAFEINCHEMIE-ZINC05139116

 MMsINC code: MMs00472400
Type: Neutral
Formula: C13H17FN2O3
SMILES:   Fc1ccc(cc1)CNC(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C13H17FN2O3/c1-8(2)11(12(17)18)16-13(19)15-7-9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.7697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.288 g/mol  logS: -2.3938  SlogP: 2.0005  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0752522  Sterimol/B1: 2.33205  Sterimol/B2: 2.48682  Sterimol/B3: 4.72901
  Sterimol/B4: 5.06429  Sterimol/L: 15.301 
 
 Surface and Volume Properties
  Accessible surface: 504.948  Positive charged surface: 307.201  Negative charged surface: 197.747  Volume: 248.25
  Hydrophobic surface: 327.083  Hydrophilic surface: 177.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00472401
AURORAFEINCHEMIE-ZINC05139116