FDA-ZINC03830770

MMsINC code: MMs01726692

• Type: Neutral
• Formula: C₂₆H₃₆O₃
• SMILES: O(C(=O)CCC1CCCC1)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
• InChI: InChI=1/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22+,23+,24+,26-/m1/s1

Potential Energy
Epot(MMFF94)=223.824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.571 g/mol
• logS: -7.51229
• SlogP: 6.13047
• Reactive groups: 1

Topological Properties

• Globularity: 0.150049
• Sterimol/B1: 2.08081
• Sterimol/B2: 3.0776
• Sterimol/B3: 5.06129
• Sterimol/B4: 11.2908
• Sterimol/L: 15.2022

Surface and Volume Properties

• Accessible surface: 659.963
• Positive charged surface: 489.527
• Negative charged surface: 170.436
• Volume: 404.75
• Hydrophobic surface: 567.032
• Hydrophilic surface: 92.931

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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