MMsINC Database Search


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MMsINC code: MMs02479508

Type: Ionized
Formula: C₂₁H₃₃O₅-

SMILES:

O1C(CCCCCCCCCCCCCC(=O)C)C(C(=O)[O-])C(=C)C1=O

InChI:

InChI=1/C21H34O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h18-19H,2-15H2,1H3,(H,23,24)/p-1/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7276 kcal/mol

Physical Properties
Molecular Weight: 365.49 g/mol	logS: -6.12906	SlogP: 3.4944	Reactive groups: 1

Topological Properties
Globularity: 0.0179275	Sterimol/B1: 3.34948	Sterimol/B2: 3.74498	Sterimol/B3: 4.29241
Sterimol/B4: 4.63662	Sterimol/L: 26.2474

Surface and Volume Properties
Accessible surface: 764.187	Positive charged surface: 522.247	Negative charged surface: 241.941	Volume: 385.375
Hydrophobic surface: 551.525	Hydrophilic surface: 212.662

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02479507
NCID-ZINC05601920