NCID-ZINC05845237

MMsINC code: MMs02506537

• Type: Ionized
• Formula: C₂₀H₃₁O₅-
• SMILES: O1C2C(O)C(CCC\C(=C/CCC(O)(C1CC2C(C(=O)[O-])=C)C)\C)C
• InChI: InChI=1/C20H32O5/c1-12-7-5-9-13(2)17(21)18-15(14(3)19(22)23)11-16(25-18)20(4,24)10-6-8-12/h8,13,15-18,21,24H,3,5-7,9-11H2,1-2,4H3,(H,22,23)/p-1/b12-8+/t13-,15-,16-,17-,18+,20+/m0/s1

Potential Energy
Epot(MMFF94)=84.7347 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.463 g/mol
• logS: -2.90916
• SlogP: 1.7246
• Reactive groups: 0

Topological Properties

• Globularity: 0.229663
• Sterimol/B1: 2.00532
• Sterimol/B2: 4.01176
• Sterimol/B3: 4.19984
• Sterimol/B4: 9.22569
• Sterimol/L: 14.0221

Surface and Volume Properties

• Accessible surface: 550.01
• Positive charged surface: 350.762
• Negative charged surface: 199.249
• Volume: 361.75
• Hydrophobic surface: 343.084
• Hydrophilic surface: 206.926

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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