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ENAMINE-ZINC03227664

 MMsINC code: MMs01317233
Type: Neutral
Formula: C19H33NO4
SMILES:   O1C(CN(CC1C)C(=O)COC(=O)C1CCC(CC1)C(C)(C)C)C
InChI:   InChI=1/C19H33NO4/c1-13-10-20(11-14(2)24-13)17(21)12-23-18(22)15-6-8-16(9-7-15)19(3,4)5/h13-16H,6-12H2,1-5H3/t13-,14-,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.476 g/mol  logS: -4.92659  SlogP: 3.0179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927078  Sterimol/B1: 2.4679  Sterimol/B2: 4.25924  Sterimol/B3: 5.05038
  Sterimol/B4: 5.38222  Sterimol/L: 16.9025 
 
 Surface and Volume Properties
  Accessible surface: 610.684  Positive charged surface: 449.084  Negative charged surface: 161.6  Volume: 347.875
  Hydrophobic surface: 455.64  Hydrophilic surface: 155.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.