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PUBCHEM-ZINC05762112

 MMsINC code: MMs03375441
Type: Ionized
Formula: C19H21O6-
SMILES:   O1c2c(c(O)c(\C=C\C(=O)[O-])c(O)c2C(C=C)(C)C)C(=O)CC1(C)C
InChI:   InChI=1/C19H22O6/c1-6-18(2,3)14-16(24)10(7-8-12(21)22)15(23)13-11(20)9-19(4,5)25-17(13)14/h6-8,23-24H,1,9H2,2-5H3,(H,21,22)/p-1/b8-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.371 g/mol  logS: -4.62572  SlogP: 2.0683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12289  Sterimol/B1: 3.09202  Sterimol/B2: 4.14747  Sterimol/B3: 4.70269
  Sterimol/B4: 6.84037  Sterimol/L: 15.0394 
 
 Surface and Volume Properties
  Accessible surface: 552.287  Positive charged surface: 335.806  Negative charged surface: 216.481  Volume: 326.375
  Hydrophobic surface: 291.778  Hydrophilic surface: 260.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03375440
PUBCHEM-ZINC05762112