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PUBCHEM-ZINC01870948

 MMsINC code: MMs02828676
Type: Neutral
Formula: C14H19NO3
SMILES:   OC(=O)CCC(=O)Nc1ccc(cc1)CCCC
InChI:   InChI=1/C14H19NO3/c1-2-3-4-11-5-7-12(8-6-11)15-13(16)9-10-14(17)18/h5-8H,2-4,9-10H2,1H3,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.31 g/mol  logS: -3.36623  SlogP: 2.83247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326741  Sterimol/B1: 2.11619  Sterimol/B2: 2.78645  Sterimol/B3: 4.27956
  Sterimol/B4: 4.84355  Sterimol/L: 18.9558 
 
 Surface and Volume Properties
  Accessible surface: 522.758  Positive charged surface: 353.485  Negative charged surface: 169.273  Volume: 249.875
  Hydrophobic surface: 358.493  Hydrophilic surface: 164.265
 
 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


MMs02828677
PUBCHEM-ZINC01870948