PUBCHEM-ZINC06824708

MMsINC code: MMs03869110

• Type: Neutral
• Formula: C₂₁H₂₆O₄
• SMILES: O=C1C2C(C3CC\C(=C\C(O)=O)\C3(C1)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C21H26O4/c1-20-8-7-14(22)9-12(20)3-5-15-16-6-4-13(10-18(24)25)21(16,2)11-17(23)19(15)20/h9-10,15-16,19H,3-8,11H2,1-2H3,(H,24,25)/b13-10-/t15-,16+,19+,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=129.091 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.435 g/mol
• logS: -4.02804
• SlogP: 3.7083
• Reactive groups: 1

Topological Properties

• Globularity: 0.138407
• Sterimol/B1: 1.969
• Sterimol/B2: 4.4464
• Sterimol/B3: 5.10914
• Sterimol/B4: 5.69387
• Sterimol/L: 14.4379

Surface and Volume Properties

• Accessible surface: 528.247
• Positive charged surface: 338.803
• Negative charged surface: 189.444
• Volume: 326.75
• Hydrophobic surface: 348.284
• Hydrophilic surface: 179.963

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