NCID-ZINC04544725

MMsINC code: MMs02391066

• Type: Neutral
• Formula: C₂₆H₃₄O₇
• SMILES: O1C(C)(C2C(OC)C(OC(=O)\C=C\C=C\C=C\C=C\C(O)=O)CCC23OC3)C1CC=C(C)C
• InChI: InChI=1/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20+,23-,24+,25-,26-/m1/s1

Potential Energy
Epot(MMFF94)=116.784 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.551 g/mol
• logS: -6.30555
• SlogP: 3.9154
• Reactive groups: 1

Topological Properties

• Globularity: 0.0334658
• Sterimol/B1: 3.88767
• Sterimol/B2: 3.98751
• Sterimol/B3: 4.50096
• Sterimol/B4: 7.64809
• Sterimol/L: 26.1966

Surface and Volume Properties

• Accessible surface: 813.882
• Positive charged surface: 493.778
• Negative charged surface: 320.104
• Volume: 458.125
• Hydrophobic surface: 650.69
• Hydrophilic surface: 163.192

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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