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CHEMDIV-ZINC06752717

 MMsINC code: MMs01015924
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-/m0/s1

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Potential Energy
Epot(MMFF94)=99.5083 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: 0.165496  Sterimol/B1: 2.42025  Sterimol/B2: 2.90957  Sterimol/B3: 5.17268
  Sterimol/B4: 9.67313  Sterimol/L: 15.0229 
 
 Surface and Volume Properties
  Accessible surface: 598.866  Positive charged surface: 371.341  Negative charged surface: 227.525  Volume: 356.375
  Hydrophobic surface: 421.879  Hydrophilic surface: 176.987
 
 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


MMs01015925
CHEMDIV-ZINC06752717