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PUBCHEM-ZINC04984404

 MMsINC code: MMs03187848
Type: Neutral
Formula: C20H24O4
SMILES:   OC(=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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.408 g/mol  logS: -7.24072  SlogP: 4.8312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854755  Sterimol/B1: 2.19037  Sterimol/B2: 2.37455  Sterimol/B3: 4.9582
  Sterimol/B4: 8.16186  Sterimol/L: 14.5917 
 
 Surface and Volume Properties
  Accessible surface: 562.345  Positive charged surface: 347.27  Negative charged surface: 203.703  Volume: 321.625
  Hydrophobic surface: 320.97  Hydrophilic surface: 241.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03187849
PUBCHEM-ZINC04984404