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AURORAFEINCHEMIE-ZINC00534305

 MMsINC code: MMs00447357
Type: Neutral
Formula: C17H24N2O3
SMILES:   OC(=O)C(NC(=O)N1CCCCC1CC)Cc1ccccc1
InChI:   InChI=1/C17H24N2O3/c1-2-14-10-6-7-11-19(14)17(22)18-15(16(20)21)12-13-8-4-3-5-9-13/h3-5,8-9,14-15H,2,6-7,10-12H2,1H3,(H,18,22)(H,20,21)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -2.60668  SlogP: 2.65637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233775  Sterimol/B1: 2.1787  Sterimol/B2: 4.98024  Sterimol/B3: 5.90528
  Sterimol/B4: 6.61087  Sterimol/L: 13.0925 
 
 Surface and Volume Properties
  Accessible surface: 549.522  Positive charged surface: 374.205  Negative charged surface: 175.317  Volume: 306.875
  Hydrophobic surface: 427.872  Hydrophilic surface: 121.65
 
 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


MMs00447358
AURORAFEINCHEMIE-ZINC00534305