MDPI-ZINC04293089

MMsINC code: MMs02187068

• Type: Neutral
• Formula: C₂₄H₃₈O₅
• SMILES: OC1C2C3CCC(C(CCC(O)=O)C)C3(C)C(=O)CC2C2(C(C1)CC(O)CC2)C
• InChI: InChI=1/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17+,18+,19+,22+,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=176.434 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.563 g/mol
• logS: -4.18648
• SlogP: 3.6569
• Reactive groups: 0

Topological Properties

• Globularity: 0.151292
• Sterimol/B1: 2.18213
• Sterimol/B2: 4.08732
• Sterimol/B3: 5.85701
• Sterimol/B4: 6.47772
• Sterimol/L: 16.3199

Surface and Volume Properties

• Accessible surface: 606.709
• Positive charged surface: 437.785
• Negative charged surface: 168.924
• Volume: 397.25
• Hydrophobic surface: 372.461
• Hydrophilic surface: 234.248

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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