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PUBCHEM-ZINC05649186

 MMsINC code: MMs03335329
Type: Neutral
Formula: C28H28O2
SMILES:   OC1(c2c(ccc3c2cccc3)C(O)(c2c1ccc1c2cccc1)CCC)CCC
InChI:   InChI=1/C28H28O2/c1-3-17-27(29)23-15-13-20-10-6-8-12-22(20)26(23)28(30,18-4-2)24-16-14-19-9-5-7-11-21(19)25(24)27/h5-16,29-30H,3-4,17-18H2,1-2H3/t27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.53 g/mol  logS: -8.66138  SlogP: 7.0014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311218  Sterimol/B1: 2.10449  Sterimol/B2: 2.39234  Sterimol/B3: 6.59726
  Sterimol/B4: 8.76535  Sterimol/L: 16.0887 
 
 Surface and Volume Properties
  Accessible surface: 626.991  Positive charged surface: 363.847  Negative charged surface: 245.586  Volume: 400.375
  Hydrophobic surface: 544.615  Hydrophilic surface: 82.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.