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PUBCHEM-ZINC05524093

 MMsINC code: MMs03297017
Type: Neutral
Formula: C15H21NO3
SMILES:   OC(=O)C(NC(=O)c1ccccc1)CCCCCC
InChI:   InChI=1/C15H21NO3/c1-2-3-4-8-11-13(15(18)19)16-14(17)12-9-6-5-7-10-12/h5-7,9-10,13H,2-4,8,11H2,1H3,(H,16,17)(H,18,19)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.337 g/mol  logS: -4.11671  SlogP: 2.84  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694771  Sterimol/B1: 2.74715  Sterimol/B2: 3.05886  Sterimol/B3: 3.95053
  Sterimol/B4: 8.84098  Sterimol/L: 15.6369 
 
 Surface and Volume Properties
  Accessible surface: 540.912  Positive charged surface: 348.084  Negative charged surface: 192.828  Volume: 271.375
  Hydrophobic surface: 401.093  Hydrophilic surface: 139.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03297018
PUBCHEM-ZINC05524093