PUBCHEM-ZINC06175378

MMsINC code: MMs03581512

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=242.882 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: 0.15337
• Sterimol/B1: 2.29007
• Sterimol/B2: 4.75016
• Sterimol/B3: 5.7057
• Sterimol/B4: 6.04234
• Sterimol/L: 15.2773

Surface and Volume Properties

• Accessible surface: 603.226
• Positive charged surface: 417.395
• Negative charged surface: 185.831
• Volume: 394.5
• Hydrophobic surface: 357.533
• Hydrophilic surface: 245.693

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