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PUBCHEM-ZINC05685372

 MMsINC code: MMs03347113
Type: Neutral
Formula: C17H21NO3
SMILES:   OC(=O)C1CCCCC1C(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C17H21NO3/c19-16(14-7-3-4-8-15(14)17(20)21)18-10-9-12-5-1-2-6-13(12)11-18/h1-2,5-6,14-15H,3-4,7-11H2,(H,20,21)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.359 g/mol  logS: -2.70051  SlogP: 2.72867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153231  Sterimol/B1: 2.93406  Sterimol/B2: 4.16862  Sterimol/B3: 4.71993
  Sterimol/B4: 4.76356  Sterimol/L: 13.919 
 
 Surface and Volume Properties
  Accessible surface: 499.305  Positive charged surface: 337.423  Negative charged surface: 161.881  Volume: 277.625
  Hydrophobic surface: 409.124  Hydrophilic surface: 90.181
 
 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


MMs03347114
PUBCHEM-ZINC05685372