PUBCHEM-ZINC06823870

MMsINC code: MMs03868375

• 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)=127.389 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: 0.102212
• Sterimol/B1: 2.42473
• Sterimol/B2: 3.40458
• Sterimol/B3: 4.93959
• Sterimol/B4: 5.25801
• Sterimol/L: 16.772

Surface and Volume Properties

• Accessible surface: 529.844
• Positive charged surface: 346.069
• Negative charged surface: 183.775
• Volume: 327.625
• Hydrophobic surface: 343.665
• Hydrophilic surface: 186.179

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