NCID-ZINC05831552

MMsINC code: MMs02503702

• Type: Neutral
• Formula: C₂₀H₂₄O₇
• SMILES: O1C2C34OC3C(OC4=O)C\C(=C\C(=O)CC(=C)C1(O)C(O)C(C2)C(C)=C)\C
• InChI: InChI=1/C20H24O7/c1-9(2)13-8-15-19-17(27-19)14(25-18(19)23)6-10(3)5-12(21)7-11(4)20(24,26-15)16(13)22/h5,13-17,22,24H,1,4,6-8H2,2-3H3/b10-5-/t13-,14-,15+,16-,17-,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=159.919 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.405 g/mol
• logS: -3.06579
• SlogP: 0.9455
• Reactive groups: 1

Topological Properties

• Globularity: 0.126398
• Sterimol/B1: 2.67445
• Sterimol/B2: 4.60512
• Sterimol/B3: 5.50272
• Sterimol/B4: 5.99466
• Sterimol/L: 14.943

Surface and Volume Properties

• Accessible surface: 549.736
• Positive charged surface: 329.32
• Negative charged surface: 220.416
• Volume: 341.75
• Hydrophobic surface: 336.992
• Hydrophilic surface: 212.744

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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