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NCID-ZINC04782956

 MMsINC code: MMs02405417
Type: Neutral
Formula: C22H26O5
SMILES:   O1CC2C(Cc3c(cc(OC)c(OC)c3)C2c2cc(OC)c(OC)cc2)C1
InChI:   InChI=1/C22H26O5/c1-23-18-6-5-13(8-19(18)24-2)22-16-10-21(26-4)20(25-3)9-14(16)7-15-11-27-12-17(15)22/h5-6,8-10,15,17,22H,7,11-12H2,1-4H3/t15-,17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.445 g/mol  logS: -3.8919  SlogP: 3.67157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306488  Sterimol/B1: 2.01837  Sterimol/B2: 4.54639  Sterimol/B3: 7.61934
  Sterimol/B4: 7.76286  Sterimol/L: 15.5051 
 
 Surface and Volume Properties
  Accessible surface: 625.483  Positive charged surface: 533.836  Negative charged surface: 91.6465  Volume: 356.625
  Hydrophobic surface: 574.494  Hydrophilic surface: 50.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.