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PUBCHEM-ZINC02166038

 MMsINC code: MMs02878884
Type: Neutral
Formula: C15H21NO3
SMILES:   OC(=O)CCCC(=O)Nc1ccc(cc1)CCCC
InChI:   InChI=1/C15H21NO3/c1-2-3-5-12-8-10-13(11-9-12)16-14(17)6-4-7-15(18)19/h8-11H,2-7H2,1H3,(H,16,17)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.337 g/mol  logS: -3.568  SlogP: 3.22257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028192  Sterimol/B1: 2.17038  Sterimol/B2: 3.02421  Sterimol/B3: 4.32865
  Sterimol/B4: 5.07748  Sterimol/L: 19.9152 
 
 Surface and Volume Properties
  Accessible surface: 550.974  Positive charged surface: 378.57  Negative charged surface: 172.405  Volume: 269.125
  Hydrophobic surface: 389.409  Hydrophilic surface: 161.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02878885
PUBCHEM-ZINC02166038