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MDPI-ZINC03847449

 MMsINC code: MMs02180973
Type: Neutral
Formula: C18H19NO6
SMILES:   O(C)c1cc(ccc1OC)C1NC(Cc2c1cc(O)c(O)c2)C(O)=O
InChI:   InChI=1/C18H19NO6/c1-24-15-4-3-9(7-16(15)25-2)17-11-8-14(21)13(20)6-10(11)5-12(19-17)18(22)23/h3-4,6-8,12,17,19-21H,5H2,1-2H3,(H,22,23)/t12-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.351 g/mol  logS: -2.44985  SlogP: 1.89877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236886  Sterimol/B1: 2.25666  Sterimol/B2: 4.57477  Sterimol/B3: 7.03874
  Sterimol/B4: 7.17394  Sterimol/L: 13.8567 
 
 Surface and Volume Properties
  Accessible surface: 581.066  Positive charged surface: 416.987  Negative charged surface: 164.079  Volume: 312.25
  Hydrophobic surface: 359.89  Hydrophilic surface: 221.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.