MMsINC Database Search


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MMsINC code: MMs03473561

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)=17.6196 kcal/mol

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

Topological Properties
Globularity: 0.0240145	Sterimol/B1: 2.96204	Sterimol/B2: 3.22028	Sterimol/B3: 3.72162
Sterimol/B4: 8.12216	Sterimol/L: 23.3538

Surface and Volume Properties
Accessible surface: 704.951	Positive charged surface: 489.991	Negative charged surface: 214.96	Volume: 359.25
Hydrophobic surface: 485.695	Hydrophilic surface: 219.256

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

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Parent related molecule:

MMs03473560
PUBCHEM-ZINC05978214