NCID-ZINC05923938

MMsINC code: MMs02511716

• Type: Neutral
• Formula: C₂₀H₂₈O₄
• SMILES: OC1CC2C=C(C(=O)C2=C)C(O)CC2C(CCCC2(C)C)(C)C1=O
• InChI: InChI=1/C20H28O4/c1-11-12-8-13(17(11)23)14(21)10-16-19(2,3)6-5-7-20(16,4)18(24)15(22)9-12/h8,12,14-16,21-22H,1,5-7,9-10H2,2-4H3/t12-,14+,15-,16+,20+/m0/s1

Potential Energy
Epot(MMFF94)=167.134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.44 g/mol
• logS: -4.28838
• SlogP: 2.5852
• Reactive groups: 1

Topological Properties

• Globularity: 0.318254
• Sterimol/B1: 2.05504
• Sterimol/B2: 4.24548
• Sterimol/B3: 5.15169
• Sterimol/B4: 6.30702
• Sterimol/L: 12.3916

Surface and Volume Properties

• Accessible surface: 496.734
• Positive charged surface: 322.208
• Negative charged surface: 174.526
• Volume: 324.625
• Hydrophobic surface: 301.287
• Hydrophilic surface: 195.447

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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