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PUBCHEM-ZINC06070388

 MMsINC code: MMs03523259
Type: Ionized
Formula: C25H29O2-
SMILES:   O=C([O-])c1ccc(cc1)\C=C(\C)/c1cc2c(cc1C)C(CCC2(C)C)(C)C
InChI:   InChI=1/C25H30O2/c1-16(13-18-7-9-19(10-8-18)23(26)27)20-15-22-21(14-17(20)2)24(3,4)11-12-25(22,5)6/h7-10,13-15H,11-12H2,1-6H3,(H,26,27)/p-1/b16-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.505 g/mol  logS: -9.23035  SlogP: 5.26802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752231  Sterimol/B1: 2.3801  Sterimol/B2: 3.70013  Sterimol/B3: 4.24907
  Sterimol/B4: 8.15178  Sterimol/L: 18.0861 
 
 Surface and Volume Properties
  Accessible surface: 645.127  Positive charged surface: 400.461  Negative charged surface: 244.666  Volume: 390.625
  Hydrophobic surface: 494.374  Hydrophilic surface: 150.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03523258
PUBCHEM-ZINC06070388