PUBCHEM-ZINC05767550

MMsINC code: MMs03380267

• Type: Neutral
• Formula: C₁₉H₂₄O₉
• SMILES: O1CC12C1OC3C=C(C)C(=O)C(O)C3(CO)C2(CC1OC(=O)CCC(O)=O)C
• InChI: InChI=1/C19H24O9/c1-9-5-11-18(7-20,15(25)14(9)24)17(2)6-10(16(28-11)19(17)8-26-19)27-13(23)4-3-12(21)22/h5,10-11,15-16,20,25H,3-4,6-8H2,1-2H3,(H,21,22)/t10-,11-,15-,16-,17-,18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=142.907 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.392 g/mol
• logS: -1.51883
• SlogP: -0.422
• Reactive groups: 1

Topological Properties

• Globularity: 0.14374
• Sterimol/B1: 2.03014
• Sterimol/B2: 3.49021
• Sterimol/B3: 4.69804
• Sterimol/B4: 9.15218
• Sterimol/L: 15.8334

Surface and Volume Properties

• Accessible surface: 584.357
• Positive charged surface: 378.895
• Negative charged surface: 205.462
• Volume: 340.75
• Hydrophobic surface: 316.835
• Hydrophilic surface: 267.522

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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