PUBCHEM-ZINC05227104

MMsINC code: MMs03225702

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=139.058 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: 0.257601
• Sterimol/B1: 2.06543
• Sterimol/B2: 3.06553
• Sterimol/B3: 5.74882
• Sterimol/B4: 8.94175
• Sterimol/L: 13.996

Surface and Volume Properties

• Accessible surface: 569.472
• Positive charged surface: 376.573
• Negative charged surface: 192.899
• Volume: 358.5
• Hydrophobic surface: 400.448
• Hydrophilic surface: 169.024

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