PUBCHEM-ZINC05510514

MMsINC code: MMs03291865

• Type: Ionized
• Formula: C₂₀H₃₁O₄-
• SMILES: O1C(C(O)\C=C\C\C=C/CCCC(=O)[O-])C1C\C=C\CCCCC
• InChI: InChI=1/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9+,14-11+/t17-,18-,20+/m1/s1

Potential Energy
Epot(MMFF94)=17.5789 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.464 g/mol
• logS: -5.13162
• SlogP: 3.064
• Reactive groups: 1

Topological Properties

• Globularity: 0.0225179
• Sterimol/B1: 2.57457
• Sterimol/B2: 3.05546
• Sterimol/B3: 4.06476
• Sterimol/B4: 6.14151
• Sterimol/L: 25.2181

Surface and Volume Properties

• Accessible surface: 735.514
• Positive charged surface: 511.983
• Negative charged surface: 223.531
• Volume: 368.375
• Hydrophobic surface: 494.458
• Hydrophilic surface: 241.056

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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