PUBCHEM-ZINC05767557

MMsINC code: MMs03380272

• 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)=138.545 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: 0.140314
• Sterimol/B1: 2.05035
• Sterimol/B2: 3.23095
• Sterimol/B3: 4.81754
• Sterimol/B4: 9.57621
• Sterimol/L: 15.847

Surface and Volume Properties

• Accessible surface: 586.102
• Positive charged surface: 384.668
• Negative charged surface: 201.434
• Volume: 341
• Hydrophobic surface: 322.5
• Hydrophilic surface: 263.602

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