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PUBCHEM-ZINC04098895

 MMsINC code: MMs03091332
Type: Neutral
Formula: C19H23NO4
SMILES:   O(C(=O)\C=C\c1ccccc1)C1CC2N(C(CC2)C1C(OC)=O)C
InChI:   InChI=1/C19H23NO4/c1-20-14-9-10-15(20)18(19(22)23-2)16(12-14)24-17(21)11-8-13-6-4-3-5-7-13/h3-8,11,14-16,18H,9-10,12H2,1-2H3/b11-8+/t14-,15+,16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.396 g/mol  logS: -3.23796  SlogP: 2.2673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442661  Sterimol/B1: 2.96697  Sterimol/B2: 4.18635  Sterimol/B3: 4.20178
  Sterimol/B4: 6.12568  Sterimol/L: 17.4906 
 
 Surface and Volume Properties
  Accessible surface: 592.124  Positive charged surface: 410.609  Negative charged surface: 181.515  Volume: 324.875
  Hydrophobic surface: 538.598  Hydrophilic surface: 53.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03091333
PUBCHEM-ZINC04098895