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AURORAFEINCHEMIE-ZINC02412802

 MMsINC code: MMs00453210
Type: Neutral
Formula: C15H22N2O3
SMILES:   OC(=O)C(NC(=O)NCc1ccc(cc1)C)CC(C)C
InChI:   InChI=1/C15H22N2O3/c1-10(2)8-13(14(18)19)17-15(20)16-9-12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.352 g/mol  logS: -3.40141  SlogP: 2.55992  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0662596  Sterimol/B1: 2.72338  Sterimol/B2: 3.86619  Sterimol/B3: 4.51782
  Sterimol/B4: 6.1503  Sterimol/L: 16.2311 
 
 Surface and Volume Properties
  Accessible surface: 568.525  Positive charged surface: 362.055  Negative charged surface: 206.47  Volume: 282.75
  Hydrophobic surface: 380.919  Hydrophilic surface: 187.606
 
 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


MMs00453211
AURORAFEINCHEMIE-ZINC02412802