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AURORAFEINCHEMIE-ZINC05164124

 MMsINC code: MMs00472589
Type: Neutral
Formula: C15H22N2O3
SMILES:   OC(=O)C(NC(=O)Nc1ccc(cc1C)C)C(CC)C
InChI:   InChI=1/C15H22N2O3/c1-5-10(3)13(14(18)19)17-15(20)16-12-7-6-9(2)8-11(12)4/h6-8,10,13H,5H2,1-4H3,(H,18,19)(H2,16,17,20)/t10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.352 g/mol  logS: -3.30439  SlogP: 2.92424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116602  Sterimol/B1: 2.51936  Sterimol/B2: 4.07686  Sterimol/B3: 4.90712
  Sterimol/B4: 6.59014  Sterimol/L: 15.4834 
 
 Surface and Volume Properties
  Accessible surface: 535.91  Positive charged surface: 341.743  Negative charged surface: 194.167  Volume: 278.125
  Hydrophobic surface: 382.975  Hydrophilic surface: 152.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00472590
AURORAFEINCHEMIE-ZINC05164124