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PUBCHEM-ZINC05132309

 MMsINC code: MMs03207283
Type: Ionized
Formula: C24H27O2-
SMILES:   O=C([O-])c1ccc(cc1)/C(=C/c1cc2c(cc1)C(CCC2(C)C)(C)C)/C
InChI:   InChI=1/C24H28O2/c1-16(18-7-9-19(10-8-18)22(25)26)14-17-6-11-20-21(15-17)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/p-1/b16-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.478 g/mol  logS: -8.75643  SlogP: 4.9596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285012  Sterimol/B1: 2.53556  Sterimol/B2: 4.19451  Sterimol/B3: 5.59631
  Sterimol/B4: 8.74222  Sterimol/L: 13.4719 
 
 Surface and Volume Properties
  Accessible surface: 588.24  Positive charged surface: 372.654  Negative charged surface: 215.586  Volume: 370.5
  Hydrophobic surface: 452.064  Hydrophilic surface: 136.176
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03207282
PUBCHEM-ZINC05132309