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CHEMSTAR-ZINC02421545

 MMsINC code: MMs01081233
Type: Neutral
Formula: C23H21NO4
SMILES:   O1C23C(C(C1C=C2)C(O)=O)C(=O)N(C3CC(C)=C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H21NO4/c1-13(2)12-18-23-11-10-17(28-23)19(22(26)27)20(23)21(25)24(18)16-9-5-7-14-6-3-4-8-15(14)16/h3-11,17-20H,1,12H2,2H3,(H,26,27)/t17-,18+,19+,20-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=190.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.424 g/mol  logS: -4.98464  SlogP: 3.5456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249812  Sterimol/B1: 2.23374  Sterimol/B2: 2.52751  Sterimol/B3: 6.17884
  Sterimol/B4: 8.68957  Sterimol/L: 13.2696 
 
 Surface and Volume Properties
  Accessible surface: 562.48  Positive charged surface: 324.82  Negative charged surface: 230.823  Volume: 347.625
  Hydrophobic surface: 400.602  Hydrophilic surface: 161.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs01081234
CHEMSTAR-ZINC02421545