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CHEMDIV-ZINC06752720

 MMsINC code: MMs01015930
Type: Neutral
Formula: C22H22N2O4
SMILES:   OC1(Cc2[nH]nc(O)c2C(C1C(OCc1ccccc1)=O)c1ccccc1)C
InChI:   InChI=1/C22H22N2O4/c1-22(27)12-16-18(20(25)24-23-16)17(15-10-6-3-7-11-15)19(22)21(26)28-13-14-8-4-2-5-9-14/h2-11,17,19,27H,12-13H2,1H3,(H2,23,24,25)/t17-,19-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=83.6319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -3.84173  SlogP: 3.18027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116518  Sterimol/B1: 2.55682  Sterimol/B2: 3.85627  Sterimol/B3: 3.98152
  Sterimol/B4: 9.6946  Sterimol/L: 15.9563 
 
 Surface and Volume Properties
  Accessible surface: 621.895  Positive charged surface: 386.932  Negative charged surface: 234.963  Volume: 357.5
  Hydrophobic surface: 441.059  Hydrophilic surface: 180.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01015931
CHEMDIV-ZINC06752720