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CHEMDIV-ZINC06940590

 MMsINC code: MMs01066010
Type: Neutral
Formula: C23H23NO6
SMILES:   O1c2c(c3c(oc(C(=O)NCc4cc5OCOc5cc4)c3C)cc2)C(O)CC1(C)C
InChI:   InChI=1/C23H23NO6/c1-12-19-16(6-7-17-20(19)14(25)9-23(2,3)30-17)29-21(12)22(26)24-10-13-4-5-15-18(8-13)28-11-27-15/h4-8,14,25H,9-11H2,1-3H3,(H,24,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -5.83916  SlogP: 4.35632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038705  Sterimol/B1: 2.09616  Sterimol/B2: 3.26586  Sterimol/B3: 4.34772
  Sterimol/B4: 7.53832  Sterimol/L: 20.5902 
 
 Surface and Volume Properties
  Accessible surface: 664.21  Positive charged surface: 444.504  Negative charged surface: 214.613  Volume: 372.375
  Hydrophobic surface: 487.092  Hydrophilic surface: 177.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.