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PUBCHEM-ZINC05959655

 MMsINC code: MMs03461551
Type: Neutral
Formula: C17H23NO4
SMILES:   O1CCCC1CNC(=O)\C=C/c1cc(OC)c(OCC)cc1
InChI:   InChI=1/C17H23NO4/c1-3-21-15-8-6-13(11-16(15)20-2)7-9-17(19)18-12-14-5-4-10-22-14/h6-9,11,14H,3-5,10,12H2,1-2H3,(H,18,19)/b9-7-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.374 g/mol  logS: -3.15982  SlogP: 2.4023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659033  Sterimol/B1: 2.47429  Sterimol/B2: 3.55135  Sterimol/B3: 3.63886
  Sterimol/B4: 8.84435  Sterimol/L: 16.1677 
 
 Surface and Volume Properties
  Accessible surface: 606.937  Positive charged surface: 471.22  Negative charged surface: 135.717  Volume: 303.625
  Hydrophobic surface: 527.912  Hydrophilic surface: 79.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.