FDA-ZINC03830202

MMsINC code: MMs01725981

• Type: Neutral
• Formula: C₂₀H₃₄O₅
• SMILES: OC1CC(=O)C(CCCCCCC(O)=O)C1\C=C\C(O)CCCCC
• InChI: InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17-,19-/m1/s1

Potential Energy
Epot(MMFF94)=26.1422 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.487 g/mol
• logS: -3.46795
• SlogP: 3.4751
• Reactive groups: 0

Topological Properties

• Globularity: 0.0254827
• Sterimol/B1: 2.94577
• Sterimol/B2: 3.18304
• Sterimol/B3: 3.20377
• Sterimol/B4: 8.34488
• Sterimol/L: 23.0213

Surface and Volume Properties

• Accessible surface: 711.671
• Positive charged surface: 533.965
• Negative charged surface: 177.706
• Volume: 370.875
• Hydrophobic surface: 458.989
• Hydrophilic surface: 252.682

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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