NCID-ZINC05181280

MMsINC code: MMs02446427

• Type: Neutral
• Formula: C₂₃H₄₀O₇
• SMILES: O1C(C(C(O)C(\C=C/C=C(\C(OC)=O)/C)C)C)C(C)C(O)C(C)C1CC(OC)OC
• InChI: InChI=1/C23H40O7/c1-13(10-9-11-14(2)23(26)29-8)20(24)16(4)22-17(5)21(25)15(3)18(30-22)12-19(27-6)28-7/h9-11,13,15-22,24-25H,12H2,1-8H3/b10-9-,14-11-/t13-,15+,16-,17+,18+,20+,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=145.643 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.566 g/mol
• logS: -2.88924
• SlogP: 2.7045
• Reactive groups: 0

Topological Properties

• Globularity: 0.275141
• Sterimol/B1: 2.80521
• Sterimol/B2: 3.55377
• Sterimol/B3: 8.18783
• Sterimol/B4: 8.43276
• Sterimol/L: 15.1528

Surface and Volume Properties

• Accessible surface: 719.666
• Positive charged surface: 550.551
• Negative charged surface: 169.115
• Volume: 435.25
• Hydrophobic surface: 541.598
• Hydrophilic surface: 178.068

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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