FDA-ZINC03830380

MMsINC code: MMs01726178

• Type: Neutral
• Formula: C₂₁H₃₆O₅
• SMILES: OC1CC(O)C(\C=C\C(O)(CCCCC)C)C1C\C=C\CCCC(O)=O
• InChI: InChI=1/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5+,14-12+/t16-,17+,18+,19-,21-/m1/s1

Potential Energy
Epot(MMFF94)=63.0517 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.514 g/mol
• logS: -3.36355
• SlogP: 3.433
• Reactive groups: 0

Topological Properties

• Globularity: 0.0423694
• Sterimol/B1: 2.78519
• Sterimol/B2: 3.56542
• Sterimol/B3: 3.7835
• Sterimol/B4: 7.89562
• Sterimol/L: 22.3538

Surface and Volume Properties

• Accessible surface: 721.088
• Positive charged surface: 547.43
• Negative charged surface: 173.658
• Volume: 387.625
• Hydrophobic surface: 463.573
• Hydrophilic surface: 257.515

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1