PUBCHEM-ZINC05978049

MMsINC code: MMs03473411

• Type: Ionized
• Formula: C₂₀H₃₃O₅-
• SMILES: OC1CC(O)C(C\C=C\CCCC(=O)[O-])C1CCC(=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/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4+/t16-,17+,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=33.6058 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.479 g/mol
• logS: -3.40855
• SlogP: 2.1404
• Reactive groups: 1

Topological Properties

• Globularity: 0.0237969
• Sterimol/B1: 3.02401
• Sterimol/B2: 3.46575
• Sterimol/B3: 3.73457
• Sterimol/B4: 6.21865
• Sterimol/L: 23.9068

Surface and Volume Properties

• Accessible surface: 692.183
• Positive charged surface: 487.851
• Negative charged surface: 204.332
• Volume: 371.5
• Hydrophobic surface: 462.64
• Hydrophilic surface: 229.543

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