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IBS-ZINC02133919

 MMsINC code: MMs01793551
Type: Neutral
Formula: C16H19NO4
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)C#CC(O)C)c2OC
InChI:   InChI=1/C16H19NO4/c1-10(18)4-5-12-14-11(6-7-17(12)2)8-13-15(16(14)19-3)21-9-20-13/h8,10,12,18H,6-7,9H2,1-3H3/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.331 g/mol  logS: -2.49859  SlogP: 1.43258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152778  Sterimol/B1: 3.23984  Sterimol/B2: 3.76115  Sterimol/B3: 4.46884
  Sterimol/B4: 6.6454  Sterimol/L: 13.8625 
 
 Surface and Volume Properties
  Accessible surface: 509.036  Positive charged surface: 396.841  Negative charged surface: 112.194  Volume: 278.25
  Hydrophobic surface: 374.018  Hydrophilic surface: 135.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01793552
IBS-ZINC02133919