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PUBCHEM-ZINC06592982

 MMsINC code: MMs03811607
Type: Neutral
Formula: C17H24N2O3
SMILES:   OC(=O)C(NCC=C)CC(=O)Nc1ccc(cc1)CCCC
InChI:   InChI=1/C17H24N2O3/c1-3-5-6-13-7-9-14(10-8-13)19-16(20)12-15(17(21)22)18-11-4-2/h4,7-10,15,18H,2-3,5-6,11-12H2,1H3,(H,19,20)(H,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -3.74748  SlogP: 2.58657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471832  Sterimol/B1: 2.4834  Sterimol/B2: 4.5718  Sterimol/B3: 5.07625
  Sterimol/B4: 5.61114  Sterimol/L: 18.8246 
 
 Surface and Volume Properties
  Accessible surface: 618.144  Positive charged surface: 409.881  Negative charged surface: 208.263  Volume: 310.75
  Hydrophobic surface: 408.799  Hydrophilic surface: 209.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.