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NCID-ZINC01733356

 MMsINC code: MMs02355854
Type: Neutral
Formula: C23H20O7
SMILES:   O1c2c(CC1C(C)=C)c1OC3=C(c4cc(OC)c(OC)cc4OC3O)C(=O)c1cc2
InChI:   InChI=1/C23H20O7/c1-10(2)15-8-13-14(28-15)6-5-11-20(24)19-12-7-17(26-3)18(27-4)9-16(12)29-23(25)22(19)30-21(11)13/h5-7,9,15,23,25H,1,8H2,2-4H3/t15-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.406 g/mol  logS: -5.28368  SlogP: 3.28057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0300407  Sterimol/B1: 1.969  Sterimol/B2: 4.04551  Sterimol/B3: 4.86589
  Sterimol/B4: 6.02878  Sterimol/L: 19.58 
 
 Surface and Volume Properties
  Accessible surface: 656.9  Positive charged surface: 452.254  Negative charged surface: 204.647  Volume: 366.5
  Hydrophobic surface: 500.979  Hydrophilic surface: 155.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.