PUBCHEM-ZINC05227155

MMsINC code: MMs03225711

• Type: Neutral
• Formula: C₂₂H₃₀O₅
• SMILES: O=C1CCC2(C3C(C4CCC(C(O)=O)C4(CC3)C)CCC2=C1)COC(=O)C
• InChI: InChI=1/C22H30O5/c1-13(23)27-12-22-10-7-15(24)11-14(22)3-4-16-17-5-6-19(20(25)26)21(17,2)9-8-18(16)22/h11,16-19H,3-10,12H2,1-2H3,(H,25,26)/t16-,17-,18+,19-,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=107.264 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.477 g/mol
• logS: -4.8207
• SlogP: 3.7623
• Reactive groups: 1

Topological Properties

• Globularity: 0.284636
• Sterimol/B1: 2.56413
• Sterimol/B2: 3.29844
• Sterimol/B3: 5.13572
• Sterimol/B4: 7.97902
• Sterimol/L: 13.2182

Surface and Volume Properties

• Accessible surface: 557.537
• Positive charged surface: 368.141
• Negative charged surface: 189.396
• Volume: 357.75
• Hydrophobic surface: 400.24
• Hydrophilic surface: 157.297

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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