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IBS-ZINC02118423

 MMsINC code: MMs01789445
Type: Neutral
Formula: C16H19NO3
SMILES:   O1C(C2N3C(CC(O)C2C1=O)c1c(CC3)cccc1)C
InChI:   InChI=1/C16H19NO3/c1-9-15-14(16(19)20-9)13(18)8-12-11-5-3-2-4-10(11)6-7-17(12)15/h2-5,9,12-15,18H,6-8H2,1H3/t9-,12+,13+,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -2.22897  SlogP: 1.37597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110875  Sterimol/B1: 2.0123  Sterimol/B2: 2.43378  Sterimol/B3: 4.37878
  Sterimol/B4: 7.63396  Sterimol/L: 13.5914 
 
 Surface and Volume Properties
  Accessible surface: 457.51  Positive charged surface: 293.778  Negative charged surface: 163.731  Volume: 260.25
  Hydrophobic surface: 328.854  Hydrophilic surface: 128.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs01789446
IBS-ZINC02118423