PUBCHEM-ZINC05758850

MMsINC code: MMs03373064

• Type: Neutral
• Formula: C₂₇H₄₄O₄
• SMILES: OC12C=3C(CCC1(C)C(CC2)C(CCCC(C)C)C)C1(C(CC(O)C(O)C1)C(=O)C=3)C
• InChI: InChI=1/C27H44O4/c1-16(2)7-6-8-17(3)18-10-12-27(31)20-13-22(28)21-14-23(29)24(30)15-25(21,4)19(20)9-11-26(18,27)5/h13,16-19,21,23-24,29-31H,6-12,14-15H2,1-5H3/t17-,18-,19+,21+,23-,24+,25-,26-,27-/m1/s1

Potential Energy
Epot(MMFF94)=167.726 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.645 g/mol
• logS: -6.65525
• SlogP: 4.6534
• Reactive groups: 1

Topological Properties

• Globularity: 0.0667797
• Sterimol/B1: 3.99622
• Sterimol/B2: 4.45047
• Sterimol/B3: 4.46016
• Sterimol/B4: 4.55591
• Sterimol/L: 20.4149

Surface and Volume Properties

• Accessible surface: 685.339
• Positive charged surface: 487.082
• Negative charged surface: 198.257
• Volume: 445
• Hydrophobic surface: 454.913
• Hydrophilic surface: 230.426

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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