PUBCHEM-ZINC05513160

MMsINC code: MMs03293070

• Type: Ionized
• Formula: C₂₀H₃₁O₅-
• SMILES: OC1CC(=O)C(\C=C\C(O)CCCCC)C1C\C=C\CCCC(=O)[O-]
• InChI: InChI=1/C20H32O5/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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4+,13-12+/t15-,16+,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=20.9525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.463 g/mol
• logS: -3.51083
• SlogP: 1.9164
• Reactive groups: 0

Topological Properties

• Globularity: 0.0438384
• Sterimol/B1: 3.59844
• Sterimol/B2: 3.7539
• Sterimol/B3: 4.39389
• Sterimol/B4: 6.83614
• Sterimol/L: 22.7572

Surface and Volume Properties

• Accessible surface: 705.182
• Positive charged surface: 482.991
• Negative charged surface: 222.191
• Volume: 368
• Hydrophobic surface: 450.659
• Hydrophilic surface: 254.523

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