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CHEMBLOCK-ZINC01079800

 MMsINC code: MMs00514944
Type: Neutral
Formula: C24H28O4
SMILES:   O1c2c(ccc(O)c2C)C2(C3CCCC13c1ccc(O)c(C)c1O)CCCC2
InChI:   InChI=1/C24H28O4/c1-14-18(25)9-7-16(21(14)27)24-13-5-6-20(24)23(11-3-4-12-23)17-8-10-19(26)15(2)22(17)28-24/h7-10,20,25-27H,3-6,11-13H2,1-2H3/t20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.484 g/mol  logS: -5.41144  SlogP: 5.63154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.432743  Sterimol/B1: 4.06968  Sterimol/B2: 5.24328  Sterimol/B3: 6.14227
  Sterimol/B4: 6.1976  Sterimol/L: 14.0211 
 
 Surface and Volume Properties
  Accessible surface: 592.997  Positive charged surface: 404.299  Negative charged surface: 188.698  Volume: 371
  Hydrophobic surface: 484.94  Hydrophilic surface: 108.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.