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AURORAFEINCHEMIE-ZINC02421525

 MMsINC code: MMs00453341
Type: Neutral
Formula: C17H26N2O3
SMILES:   OC(=O)C(NC(=O)Nc1ccc(cc1)CCCC)CC(C)C
InChI:   InChI=1/C17H26N2O3/c1-4-5-6-13-7-9-14(10-8-13)18-17(22)19-15(16(20)21)11-12(2)3/h7-10,12,15H,4-6,11H2,1-3H3,(H,20,21)(H2,18,19,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.406 g/mol  logS: -5.00303  SlogP: 3.64997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386764  Sterimol/B1: 2.38741  Sterimol/B2: 4.19586  Sterimol/B3: 4.53468
  Sterimol/B4: 5.10066  Sterimol/L: 19.5562 
 
 Surface and Volume Properties
  Accessible surface: 615.914  Positive charged surface: 415.946  Negative charged surface: 199.968  Volume: 316.375
  Hydrophobic surface: 417.857  Hydrophilic surface: 198.057
 
 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


MMs00453342
AURORAFEINCHEMIE-ZINC02421525