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MMsINC code: MMs03089951

Type: Ionized
Formula: C₂₀H₃₁O₄-

SMILES:

O=C1C=CC(\C=C\C(O)CCCCC)C1CCCCCCC(=O)[O-]

InChI:

InChI=1/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7368 kcal/mol

Physical Properties
Molecular Weight: 335.464 g/mol	logS: -4.55484	SlogP: 2.9456	Reactive groups: 1

Topological Properties
Globularity: 0.0262089	Sterimol/B1: 3.07136	Sterimol/B2: 3.2747	Sterimol/B3: 4.42143
Sterimol/B4: 8.83871	Sterimol/L: 21.9641

Surface and Volume Properties
Accessible surface: 701.857	Positive charged surface: 488.709	Negative charged surface: 213.148	Volume: 357.25
Hydrophobic surface: 489.124	Hydrophilic surface: 212.733

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

search links for this molecule:

Parent related molecule:

MMs03089950
PUBCHEM-ZINC04096508