NCID-ZINC05640024

MMsINC code: MMs02481585

• 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/b12-7-/t13-,17+,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=393.98 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: 0.356186
• Sterimol/B1: 2.46109
• Sterimol/B2: 3.35291
• Sterimol/B3: 6.23329
• Sterimol/B4: 9.27207
• Sterimol/L: 12.794

Surface and Volume Properties

• Accessible surface: 574.332
• Positive charged surface: 383.778
• Negative charged surface: 190.554
• Volume: 340
• Hydrophobic surface: 322.849
• Hydrophilic surface: 251.483

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