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PUBCHEM-ZINC00473955

 MMsINC code: MMs02688139
Type: Neutral
Formula: C14H17NO3
SMILES:   OC(=O)CCCC(=O)N1CCCc2c1cccc2
InChI:   InChI=1/C14H17NO3/c16-13(8-3-9-14(17)18)15-10-4-6-11-5-1-2-7-12(11)15/h1-2,5,7H,3-4,6,8-10H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.294 g/mol  logS: -1.82807  SlogP: 2.22067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027257  Sterimol/B1: 2.93566  Sterimol/B2: 2.98852  Sterimol/B3: 3.18209
  Sterimol/B4: 6.85936  Sterimol/L: 15.4497 
 
 Surface and Volume Properties
  Accessible surface: 477.608  Positive charged surface: 318.738  Negative charged surface: 158.871  Volume: 240.5
  Hydrophobic surface: 357.346  Hydrophilic surface: 120.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02688140
PUBCHEM-ZINC00473955