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AURORAFEINCHEMIE-ZINC04089623

 MMsINC code: MMs00468432
Type: Neutral
Formula: C17H24N2O3
SMILES:   OC(=O)C(NC(=O)N1CC(CC(C1)C)C)Cc1ccccc1
InChI:   InChI=1/C17H24N2O3/c1-12-8-13(2)11-19(10-12)17(22)18-15(16(20)21)9-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,18,22)(H,20,21)/t12-,13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -2.48124  SlogP: 2.36977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168274  Sterimol/B1: 3.32712  Sterimol/B2: 4.6356  Sterimol/B3: 5.0151
  Sterimol/B4: 6.55735  Sterimol/L: 13.4687 
 
 Surface and Volume Properties
  Accessible surface: 549.57  Positive charged surface: 364.864  Negative charged surface: 184.706  Volume: 305.625
  Hydrophobic surface: 405.374  Hydrophilic surface: 144.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00468433
AURORAFEINCHEMIE-ZINC04089623