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IBS-ZINC00519524

 MMsINC code: MMs01744331
Type: Neutral
Formula: C19H26O4
SMILES:   O1CC2(CO)C(C(C1c1cc(OC)c(O)cc1)C(=CC2C)C)C
InChI:   InChI=1/C19H26O4/c1-11-7-12(2)19(9-20)10-23-18(17(11)13(19)3)14-5-6-15(21)16(8-14)22-4/h5-8,12-13,17-18,20-21H,9-10H2,1-4H3/t12-,13-,17-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.413 g/mol  logS: -2.94237  SlogP: 3.3946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172764  Sterimol/B1: 3.32417  Sterimol/B2: 3.33255  Sterimol/B3: 5.02036
  Sterimol/B4: 6.28574  Sterimol/L: 14.1857 
 
 Surface and Volume Properties
  Accessible surface: 522.782  Positive charged surface: 396.229  Negative charged surface: 126.553  Volume: 315
  Hydrophobic surface: 379.423  Hydrophilic surface: 143.359
 
 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: no related molecules available.