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IBS-ZINC02101853

 MMsINC code: MMs01785201
Type: Neutral
Formula: C24H28O4
SMILES:   O1c2cc(OCC3C4(C(CC=C3C)C(C)(C)C(=O)CC4)C)ccc2C=CC1=O
InChI:   InChI=1/C24H28O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h5-8,10,13,18,20H,9,11-12,14H2,1-4H3/t18-,20+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.484 g/mol  logS: -5.27551  SlogP: 4.9754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999297  Sterimol/B1: 2.17409  Sterimol/B2: 4.06719  Sterimol/B3: 4.32008
  Sterimol/B4: 8.44461  Sterimol/L: 17.5399 
 
 Surface and Volume Properties
  Accessible surface: 609.68  Positive charged surface: 356.902  Negative charged surface: 252.779  Volume: 371.25
  Hydrophobic surface: 452.806  Hydrophilic surface: 156.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.