NCID-ZINC04758351

MMsINC code: MMs02400663

• Type: Neutral
• Formula: C₂₄H₃₀O₆
• SMILES: O1CC23C4C(CCC2=CC(=O)CC3)C2(O)CCC(C2(CC14OC)C)C1=CC(OC1)=O
• InChI: InChI=1/C24H30O6/c1-21-12-24(28-2)20-18(4-3-15-10-16(25)5-7-22(15,20)13-30-24)23(21,27)8-6-17(21)14-9-19(26)29-11-14/h9-10,17-18,20,27H,3-8,11-13H2,1-2H3/t17-,18+,20-,21+,22+,23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=199.868 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.498 g/mol
• logS: -3.29704
• SlogP: 2.6955
• Reactive groups: 1

Topological Properties

• Globularity: 0.277477
• Sterimol/B1: 3.64986
• Sterimol/B2: 3.89517
• Sterimol/B3: 5.93961
• Sterimol/B4: 6.63325
• Sterimol/L: 14.9987

Surface and Volume Properties

• Accessible surface: 574.543
• Positive charged surface: 384.281
• Negative charged surface: 190.262
• Volume: 381
• Hydrophobic surface: 391.361
• Hydrophilic surface: 183.182

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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