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ENAMINE-ZINC05062694

 MMsINC code: MMs01581338
Type: Neutral
Formula: C17H24N2O3
SMILES:   O(CC(=O)NCC(=O)NC1CCCCC1C)c1ccccc1
InChI:   InChI=1/C17H24N2O3/c1-13-7-5-6-10-15(13)19-16(20)11-18-17(21)12-22-14-8-3-2-4-9-14/h2-4,8-9,13,15H,5-7,10-12H2,1H3,(H,18,21)(H,19,20)/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -3.45331  SlogP: 1.8765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488024  Sterimol/B1: 2.12544  Sterimol/B2: 2.51761  Sterimol/B3: 5.22188
  Sterimol/B4: 5.85153  Sterimol/L: 18.961 
 
 Surface and Volume Properties
  Accessible surface: 593.964  Positive charged surface: 400.777  Negative charged surface: 193.187  Volume: 305.375
  Hydrophobic surface: 479.812  Hydrophilic surface: 114.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.