PUBCHEM-ZINC06176158

MMsINC code: MMs03582260

• 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/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,16-,17+,18-,19-,20-,22-,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=192.31 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: 0.0755922
• Sterimol/B1: 2.78976
• Sterimol/B2: 3.32909
• Sterimol/B3: 4.04159
• Sterimol/B4: 7.39339
• Sterimol/L: 19.0621

Surface and Volume Properties

• Accessible surface: 617.219
• Positive charged surface: 436.363
• Negative charged surface: 180.855
• Volume: 399.375
• Hydrophobic surface: 367.399
• Hydrophilic surface: 249.82

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