PUBCHEM-ZINC05751220

MMsINC code: MMs03370702

• Type: Neutral
• Formula: C₂₄H₃₈O₅
• SMILES: OC1CC2C(C3CCC(C(CCC(O)=O)C)C13C)C(=O)CC1CC(O)CCC12C
• 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/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17+,18-,20-,22-,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=194.813 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: 0.123892
• Sterimol/B1: 2.40109
• Sterimol/B2: 3.80849
• Sterimol/B3: 5.55046
• Sterimol/B4: 5.79471
• Sterimol/L: 18.484

Surface and Volume Properties

• Accessible surface: 616.87
• Positive charged surface: 432.504
• Negative charged surface: 184.366
• Volume: 395.75
• Hydrophobic surface: 361.554
• Hydrophilic surface: 255.316

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