PUBCHEM-ZINC04102253

MMsINC code: MMs03091765

• Type: Neutral
• Formula: C₁₉H₂₂O₇
• SMILES: OC1C(C2C(=CC1=O)C1C3(CC(=C)C(O)(C3)CC1)C2C(O)=O)(C(O)=O)C
• InChI: InChI=1/C19H22O7/c1-8-6-18-7-19(8,26)4-3-10(18)9-5-11(20)14(21)17(2,16(24)25)12(9)13(18)15(22)23/h5,10,12-14,21,26H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/t10-,12+,13+,14-,17-,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=107.377 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.378 g/mol
• logS: -1.10434
• SlogP: 0.7554
• Reactive groups: 1

Topological Properties

• Globularity: 0.228438
• Sterimol/B1: 3.36479
• Sterimol/B2: 4.54233
• Sterimol/B3: 4.74119
• Sterimol/B4: 6.11469
• Sterimol/L: 12.8622

Surface and Volume Properties

• Accessible surface: 497.339
• Positive charged surface: 310.332
• Negative charged surface: 187.007
• Volume: 314.75
• Hydrophobic surface: 215.917
• Hydrophilic surface: 281.422

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1