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PUBCHEM-ZINC04984404

 MMsINC code: MMs03187849
Type: Ionized
Formula: C20H22O4-2
SMILES:   O=C([O-])c1c2c(cc(c1)C(C)(C)C)cc(cc2C(=O)[O-])C(C)(C)C
InChI:   InChI=1/C20H24O4/c1-19(2,3)12-7-11-8-13(20(4,5)6)10-15(18(23)24)16(11)14(9-12)17(21)22/h7-10H,1-6H3,(H,21,22)(H,23,24)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.392 g/mol  logS: -7.76162  SlogP: 2.1618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822199  Sterimol/B1: 2.19049  Sterimol/B2: 2.47038  Sterimol/B3: 4.91018
  Sterimol/B4: 7.79538  Sterimol/L: 14.8357 
 
 Surface and Volume Properties
  Accessible surface: 568.029  Positive charged surface: 306.591  Negative charged surface: 251.304  Volume: 327.625
  Hydrophobic surface: 335.007  Hydrophilic surface: 233.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs03187848
PUBCHEM-ZINC04984404