PUBCHEM-ZINC05767478

MMsINC code: MMs03380225

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

Potential Energy
Epot(MMFF94)=136.369 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: 0.27052
• Sterimol/B1: 4.00761
• Sterimol/B2: 4.51094
• Sterimol/B3: 5.49191
• Sterimol/B4: 6.42375
• Sterimol/L: 14.1615

Surface and Volume Properties

• Accessible surface: 566.487
• Positive charged surface: 370.712
• Negative charged surface: 195.775
• Volume: 336.25
• Hydrophobic surface: 428.941
• Hydrophilic surface: 137.546

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