NCID-ZINC04416291

MMsINC code: MMs02386134

• 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)=139.933 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: 0.0349132
• Sterimol/B1: 3.87588
• Sterimol/B2: 4.01211
• Sterimol/B3: 4.54804
• Sterimol/B4: 7.33717
• Sterimol/L: 25.3196

Surface and Volume Properties

• Accessible surface: 802.988
• Positive charged surface: 493.363
• Negative charged surface: 309.625
• Volume: 457.25
• Hydrophobic surface: 650.151
• Hydrophilic surface: 152.837

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