IBS-ZINC02944512

MMsINC code: MMs01870321

• Type: Neutral
• Formula: C₂₆H₃₆O₄
• SMILES: O=C1C2C3CC4C(C2C(=O)CC1)(C=C3C(C)C)CCC1C(CCCC14C)(C(O)=O)C
• InChI: InChI=1/C26H36O4/c1-14(2)16-13-26-11-8-19-24(3,9-5-10-25(19,4)23(29)30)20(26)12-15(16)21-17(27)6-7-18(28)22(21)26/h13-15,19-22H,5-12H2,1-4H3,(H,29,30)/t15-,19-,20-,21-,22+,24-,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=153.49 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.57 g/mol
• logS: -5.63149
• SlogP: 5.0604
• Reactive groups: 0

Topological Properties

• Globularity: 0.186982
• Sterimol/B1: 3.83176
• Sterimol/B2: 4.19974
• Sterimol/B3: 4.95701
• Sterimol/B4: 6.15245
• Sterimol/L: 14.8035

Surface and Volume Properties

• Accessible surface: 583.539
• Positive charged surface: 399.847
• Negative charged surface: 183.692
• Volume: 402.875
• Hydrophobic surface: 397.496
• Hydrophilic surface: 186.043

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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