PUBCHEM-ZINC05758856

MMsINC code: MMs03373068

• 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)=196.484 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: 0.105027
• Sterimol/B1: 2.59224
• Sterimol/B2: 4.13523
• Sterimol/B3: 4.30804
• Sterimol/B4: 8.25408
• Sterimol/L: 18.2395

Surface and Volume Properties

• Accessible surface: 676.965
• Positive charged surface: 481.772
• Negative charged surface: 195.193
• Volume: 444
• Hydrophobic surface: 459.478
• Hydrophilic surface: 217.487

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