PUBCHEM-ZINC04533004

MMsINC code: MMs03130515

• Type: Neutral
• Formula: C₂₄H₄₀O₄
• SMILES: OC1CC2C(C3CCC(C(CCC(O)=O)C)C13C)C(O)CC1CCCCC12C
• InChI: InChI=1/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=185.821 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.58 g/mol
• logS: -5.9504
• SlogP: 4.4779
• Reactive groups: 0

Topological Properties

• Globularity: 0.0850079
• Sterimol/B1: 3.36925
• Sterimol/B2: 3.71439
• Sterimol/B3: 3.93771
• Sterimol/B4: 6.92835
• Sterimol/L: 16.7125

Surface and Volume Properties

• Accessible surface: 602.234
• Positive charged surface: 451.695
• Negative charged surface: 150.539
• Volume: 395.125
• Hydrophobic surface: 402.113
• Hydrophilic surface: 200.121

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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