PUBCHEM-ZINC05553983

MMsINC code: MMs03305420

• Type: Ionized
• Formula: C₂₄H₃₇O₆-
• SMILES: OC1C(\C=C\C(O)C2CC(CC2)CCCC)C(CCCCCCC(=O)[O-])=C(O)C1=O
• InChI: InChI=1/C24H38O6/c1-2-3-8-16-11-12-17(15-16)20(25)14-13-19-18(22(28)24(30)23(19)29)9-6-4-5-7-10-21(26)27/h13-14,16-17,19-20,23,25,28-29H,2-12,15H2,1H3,(H,26,27)/p-1/b14-13+/t16-,17+,19-,20-,23-/m1/s1

Potential Energy
Epot(MMFF94)=47.5667 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.554 g/mol
• logS: -5.60503
• SlogP: 2.9724
• Reactive groups: 1

Topological Properties

• Globularity: 0.0495512
• Sterimol/B1: 3.07649
• Sterimol/B2: 4.02391
• Sterimol/B3: 7.77368
• Sterimol/B4: 8.37274
• Sterimol/L: 19.1235

Surface and Volume Properties

• Accessible surface: 786.875
• Positive charged surface: 562.97
• Negative charged surface: 223.905
• Volume: 430.125
• Hydrophobic surface: 507.735
• Hydrophilic surface: 279.14

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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