PUBCHEM-ZINC05523755

MMsINC code: MMs03296882

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=24.4018 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: 0.0295404
• Sterimol/B1: 3.31573
• Sterimol/B2: 3.58963
• Sterimol/B3: 4.23949
• Sterimol/B4: 8.32805
• Sterimol/L: 21.0641

Surface and Volume Properties

• Accessible surface: 689.646
• Positive charged surface: 474.208
• Negative charged surface: 215.438
• Volume: 355.625
• Hydrophobic surface: 472.725
• Hydrophilic surface: 216.921

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