NCID-ZINC04900744

MMsINC code: MMs02415191

• Type: Neutral
• Formula: C₂₅H₃₄O₈
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(OC(=O)C)CC1(O)CC3)C(O)=O
• InChI: InChI=1/C25H34O8/c1-14(26)33-16-3-9-24(21(28)29)18-4-7-22(2)17(15-11-20(27)32-13-15)6-10-25(22,31)19(18)5-8-23(24,30)12-16/h11,16-19,30-31H,3-10,12-13H2,1-2H3,(H,28,29)/t16-,17+,18-,19+,22+,23-,24+,25-/m0/s1

Potential Energy
Epot(MMFF94)=148.165 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.539 g/mol
• logS: -3.21227
• SlogP: 2.3547
• Reactive groups: 0

Topological Properties

• Globularity: 0.141261
• Sterimol/B1: 3.40566
• Sterimol/B2: 3.99354
• Sterimol/B3: 4.8368
• Sterimol/B4: 5.00261
• Sterimol/L: 19.3778

Surface and Volume Properties

• Accessible surface: 630.994
• Positive charged surface: 421.105
• Negative charged surface: 209.889
• Volume: 416.875
• Hydrophobic surface: 398.713
• Hydrophilic surface: 232.281

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0