IBS-ZINC04028745

MMsINC code: MMs01875618

• Type: Neutral
• Formula: C₂₆H₃₄O₄
• SMILES: O=C1C2C3CC4C(C2C(=O)C=C1)(C=C3C(C)C)CCC1C(CCCC14C)(C(O)=O)C
• InChI: InChI=1/C26H34O4/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/h6-7,13-15,19-22H,5,8-12H2,1-4H3,(H,29,30)/t15-,19+,20-,21-,22-,24-,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=193.567 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.554 g/mol
• logS: -6.37347
• SlogP: 4.8364
• Reactive groups: 1

Topological Properties

• Globularity: 0.213632
• Sterimol/B1: 4.23621
• Sterimol/B2: 4.85377
• Sterimol/B3: 5.27323
• Sterimol/B4: 5.67978
• Sterimol/L: 14.669

Surface and Volume Properties

• Accessible surface: 575.66
• Positive charged surface: 392.248
• Negative charged surface: 183.412
• Volume: 400
• Hydrophobic surface: 404.009
• Hydrophilic surface: 171.651

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: 0
• Oprea's lead like rule: 0