PUBCHEM-ZINC05132138

MMsINC code: MMs03207096

• Type: Neutral
• Formula: C₁₉H₂₄O₇
• SMILES: O=C1CCC2C1(CCC(=O)C2C(O)CC(=O)\C(=C\CC(=O)C(O)=O)\C)C
• InChI: InChI=1/C19H24O7/c1-10(3-5-13(21)18(25)26)14(22)9-15(23)17-11-4-6-16(24)19(11,2)8-7-12(17)20/h3,11,15,17,23H,4-9H2,1-2H3,(H,25,26)/b10-3-/t11-,15-,17+,19-/m0/s1

Potential Energy
Epot(MMFF94)=124.785 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.394 g/mol
• logS: -1.25197
• SlogP: 1.2611
• Reactive groups: 1

Topological Properties

• Globularity: 0.0891401
• Sterimol/B1: 2.19046
• Sterimol/B2: 3.56356
• Sterimol/B3: 3.58155
• Sterimol/B4: 8.39921
• Sterimol/L: 15.5414

Surface and Volume Properties

• Accessible surface: 580.253
• Positive charged surface: 337.617
• Negative charged surface: 242.635
• Volume: 333
• Hydrophobic surface: 303.901
• Hydrophilic surface: 276.352

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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