NCID-ZINC05545673

MMsINC code: MMs02473760

• Type: Neutral
• Formula: C₃₀H₄₄O₄
• SMILES: OC1=CC(=O)C2(C(=O)C(C)C)C(CCC=C(C)C)(C)C(CC1(CC=C(C)C)C2=O)CC=C(C)C
• InChI: InChI=1/C30H44O4/c1-19(2)11-10-15-28(9)23(13-12-20(3)4)18-29(16-14-21(5)6)24(31)17-25(32)30(28,27(29)34)26(33)22(7)8/h11-12,14,17,22-23,31H,10,13,15-16,18H2,1-9H3/t23-,28+,29-,30-/m0/s1

Potential Energy
Epot(MMFF94)=181.412 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.678 g/mol
• logS: -8.05792
• SlogP: 7.2632
• Reactive groups: 1

Topological Properties

• Globularity: 0.321558
• Sterimol/B1: 2.17598
• Sterimol/B2: 5.39059
• Sterimol/B3: 8.46513
• Sterimol/B4: 8.86489
• Sterimol/L: 15.0603

Surface and Volume Properties

• Accessible surface: 757.32
• Positive charged surface: 501.249
• Negative charged surface: 256.071
• Volume: 493.875
• Hydrophobic surface: 613.63
• Hydrophilic surface: 143.69

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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