PUBCHEM-ZINC05757730

MMsINC code: MMs03372757

• Type: Neutral
• Formula: C₁₉H₂₆O₇
• SMILES: O1CC12C1OC3C=C(CCC3(COC(=O)C)C2(C)C(O)C1OC(=O)C)C
• InChI: InChI=1/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(25-12(3)21)15(22)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14+,15-,16-,17-,18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=131.008 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.41 g/mol
• logS: -2.56205
• SlogP: 1.1249
• Reactive groups: 1

Topological Properties

• Globularity: 0.243903
• Sterimol/B1: 2.17286
• Sterimol/B2: 2.98118
• Sterimol/B3: 6.1203
• Sterimol/B4: 9.35443
• Sterimol/L: 14.0065

Surface and Volume Properties

• Accessible surface: 573.567
• Positive charged surface: 352.808
• Negative charged surface: 220.76
• Volume: 333.75
• Hydrophobic surface: 421.314
• Hydrophilic surface: 152.253

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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