NCID-ZINC05665214

MMsINC code: MMs02485680

• Type: Neutral
• Formula: C₃₀H₃₈O₈
• SMILES: O1C(C2C(OC(=O)C)C(OC(=O)C)C3(C45OC4CC(C5(CCC3C2(C=CC1=O)C)C)c1ccoc1)C)(C)C
• InChI: InChI=1/C30H38O8/c1-16(31)35-23-24-26(3,4)38-22(33)9-11-27(24,5)20-8-12-28(6)19(18-10-13-34-15-18)14-21-30(28,37-21)29(20,7)25(23)36-17(2)32/h9-11,13,15,19-21,23-25H,8,12,14H2,1-7H3/t19-,20+,21+,23+,24-,25+,27+,28-,29-,30+/m0/s1

Potential Energy
Epot(MMFF94)=243.425 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.626 g/mol
• logS: -6.07875
• SlogP: 4.7182
• Reactive groups: 1

Topological Properties

• Globularity: 0.204416
• Sterimol/B1: 2.18129
• Sterimol/B2: 3.99942
• Sterimol/B3: 5.30555
• Sterimol/B4: 9.55058
• Sterimol/L: 16.1911

Surface and Volume Properties

• Accessible surface: 685.393
• Positive charged surface: 377.844
• Negative charged surface: 307.548
• Volume: 490.75
• Hydrophobic surface: 509.468
• Hydrophilic surface: 175.925

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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