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ENAMINE-ZINC03331156

 MMsINC code: MMs01376783
Type: Neutral
Formula: C24H21NO4
SMILES:   o1nc(C)c(COc2ccccc2C(OCc2c3c(ccc2)cccc3)=O)c1C
InChI:   InChI=1/C24H21NO4/c1-16-22(17(2)29-25-16)15-27-23-13-6-5-12-21(23)24(26)28-14-19-10-7-9-18-8-3-4-11-20(18)19/h3-13H,14-15H2,1-2H3

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Potential Energy
Epot(MMFF94)=113.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.435 g/mol  logS: -6.5038  SlogP: 5.91344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707516  Sterimol/B1: 2.05896  Sterimol/B2: 3.61386  Sterimol/B3: 7.1625
  Sterimol/B4: 8.54108  Sterimol/L: 16.6847 
 
 Surface and Volume Properties
  Accessible surface: 674.845  Positive charged surface: 362.265  Negative charged surface: 302.261  Volume: 375.25
  Hydrophobic surface: 613.099  Hydrophilic surface: 61.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.