SIAL-ZINC04543750

MMsINC code: MMs03921608

• Type: Neutral
• Formula: C₂₀H₃₀O₄
• SMILES: O=C1C=CC(CCC(=O)CCCCC)C1C\C=C/CCCC(O)=O
• InChI: InChI=1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24)/b7-4-/t16-,18+/m1/s1

Potential Energy
Epot(MMFF94)=40.5211 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.456 g/mol
• logS: -3.54888
• SlogP: 4.4885
• Reactive groups: 1

Topological Properties

• Globularity: 0.0391473
• Sterimol/B1: 3.77061
• Sterimol/B2: 3.98548
• Sterimol/B3: 4.12563
• Sterimol/B4: 6.3915
• Sterimol/L: 22.5054

Surface and Volume Properties

• Accessible surface: 678.826
• Positive charged surface: 477.482
• Negative charged surface: 201.344
• Volume: 352.375
• Hydrophobic surface: 464.873
• Hydrophilic surface: 213.953

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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