PUBCHEM-ZINC05247498

MMsINC code: MMs03227535

• Type: Neutral
• Formula: C₂₂H₃₂O₄
• SMILES: O=C1CCC2(C3C(C4CCC(C(OCC)=O)C4(CC3)C)CCC2=C1)CO
• InChI: InChI=1/C22H32O4/c1-3-26-20(25)19-7-6-17-16-5-4-14-12-15(24)8-11-22(14,13-23)18(16)9-10-21(17,19)2/h12,16-19,23H,3-11,13H2,1-2H3/t16-,17+,18-,19+,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=133.098 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.494 g/mol
• logS: -4.94217
• SlogP: 3.67
• Reactive groups: 1

Topological Properties

• Globularity: 0.158511
• Sterimol/B1: 2.24464
• Sterimol/B2: 4.39384
• Sterimol/B3: 4.41322
• Sterimol/B4: 6.92744
• Sterimol/L: 16.2912

Surface and Volume Properties

• Accessible surface: 581.217
• Positive charged surface: 411.84
• Negative charged surface: 169.377
• Volume: 357.25
• Hydrophobic surface: 428.616
• Hydrophilic surface: 152.601

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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