FDA-ZINC03830200

MMsINC code: MMs01725978

• Type: Ionized
• Formula: C₂₀H₃₃O₅-
• 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)/p-1/b13-12+/t15-,16+,17-,19+/m0/s1

Potential Energy
Epot(MMFF94)=22.0966 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.479 g/mol
• logS: -3.7284
• SlogP: 2.1404
• Reactive groups: 0

Topological Properties

• Globularity: 0.0557626
• Sterimol/B1: 2.6913
• Sterimol/B2: 4.12514
• Sterimol/B3: 4.40178
• Sterimol/B4: 10.3497
• Sterimol/L: 18.4345

Surface and Volume Properties

• Accessible surface: 713.929
• Positive charged surface: 510.903
• Negative charged surface: 203.026
• Volume: 371.75
• Hydrophobic surface: 479.359
• Hydrophilic surface: 234.57

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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