CHEMSTAR-ZINC04015090

MMsINC code: MMs01086716

• Type: Neutral
• Formula: C₂₂H₃₆O₄
• SMILES: OC1(C(=O)CO)C2(C(CC1C)C1C(CC2)C2(C(CC(O)CC2)CC1)C)C
• InChI: InChI=1/C22H36O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h13-18,23-24,26H,4-12H2,1-3H3/t13-,14-,15-,16-,17-,18-,20+,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=168.109 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.526 g/mol
• logS: -4.983
• SlogP: 2.9285
• Reactive groups: 1

Topological Properties

• Globularity: 0.288819
• Sterimol/B1: 2.05121
• Sterimol/B2: 2.91842
• Sterimol/B3: 6.78602
• Sterimol/B4: 6.80262
• Sterimol/L: 12.7863

Surface and Volume Properties

• Accessible surface: 554.176
• Positive charged surface: 410.946
• Negative charged surface: 143.23
• Volume: 364.625
• Hydrophobic surface: 372.071
• Hydrophilic surface: 182.105

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