NCID-ZINC05640026

MMsINC code: MMs02481586

• Type: Neutral
• Formula: C₁₉H₂₄O₈
• SMILES: O1C2(O)CCC1(\C=C\1/OC(=O)C(=C/1C(OC(=O)C(C)=C)CC2(O)C)CO)C
• InChI: InChI=1/C19H24O8/c1-10(2)15(21)25-13-8-18(4,23)19(24)6-5-17(3,27-19)7-12-14(13)11(9-20)16(22)26-12/h7,13,20,23-24H,1,5-6,8-9H2,2-4H3/t13-,17+,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=3.32078e+06 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.393 g/mol
• logS: -3.63387
• SlogP: 0.6163
• Reactive groups: 0

Topological Properties

• Globularity: 0.241569
• Sterimol/B1: 2.35749
• Sterimol/B2: 3.25436
• Sterimol/B3: 5.26776
• Sterimol/B4: 8.98103
• Sterimol/L: 13.4248

Surface and Volume Properties

• Accessible surface: 563.815
• Positive charged surface: 368.044
• Negative charged surface: 195.771
• Volume: 338.875
• Hydrophobic surface: 304.867
• Hydrophilic surface: 258.948

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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