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PUBCHEM-ZINC06484926

 MMsINC code: MMs03761070
Type: Neutral
Formula: C23H27NO2
SMILES:   Oc1c(c2[nH]c3cc(O)ccc3c2cc1C)C\C=C(/CCC=C(C)C)\C
InChI:   InChI=1/C23H27NO2/c1-14(2)6-5-7-15(3)8-10-19-22-20(12-16(4)23(19)26)18-11-9-17(25)13-21(18)24-22/h6,8-9,11-13,24-26H,5,7,10H2,1-4H3/b15-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.474 g/mol  logS: -6.63085  SlogP: 6.27589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717393  Sterimol/B1: 2.0527  Sterimol/B2: 4.44867  Sterimol/B3: 4.46271
  Sterimol/B4: 8.8421  Sterimol/L: 18.4487 
 
 Surface and Volume Properties
  Accessible surface: 654.755  Positive charged surface: 418.542  Negative charged surface: 226.047  Volume: 367.875
  Hydrophobic surface: 541.988  Hydrophilic surface: 112.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.