PUBCHEM-ZINC04831219

MMsINC code: MMs03177034

• Type: Neutral
• Formula: C₂₀H₃₀O₄
• SMILES: OC1CC2CCC3C(C2(CC1)C)C(=O)CC1(C3CCC1C(O)=O)C
• InChI: InChI=1/C20H30O4/c1-19-8-7-12(21)9-11(19)3-4-13-14-5-6-15(18(23)24)20(14,2)10-16(22)17(13)19/h11-15,17,21H,3-10H2,1-2H3,(H,23,24)/t11-,12-,13-,14+,15+,17+,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=113.225 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.456 g/mol
• logS: -3.78371
• SlogP: 3.2698
• Reactive groups: 0

Topological Properties

• Globularity: 0.17922
• Sterimol/B1: 2.69092
• Sterimol/B2: 2.7175
• Sterimol/B3: 5.40979
• Sterimol/B4: 6.039
• Sterimol/L: 13.6408

Surface and Volume Properties

• Accessible surface: 512.474
• Positive charged surface: 370.298
• Negative charged surface: 142.177
• Volume: 324.5
• Hydrophobic surface: 344.517
• Hydrophilic surface: 167.957

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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