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MMsINC code: MMs03296767

Type: Ionized
Formula: C₁₃H₁₃Cl₂O₃-

SMILES:

Clc1cc(cc(Cl)c1O)\C=C(/CCCC)\C(=O)[O-]

InChI:

InChI=1/C13H14Cl2O3/c1-2-3-4-9(13(17)18)5-8-6-10(14)12(16)11(15)7-8/h5-7,16H,2-4H2,1H3,(H,17,18)/p-1/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7751 kcal/mol

Physical Properties
Molecular Weight: 288.15 g/mol	logS: -4.78979	SlogP: 3.0225	Reactive groups: 0

Topological Properties
Globularity: 0.055894	Sterimol/B1: 3.32301	Sterimol/B2: 3.81272	Sterimol/B3: 4.48482
Sterimol/B4: 5.24141	Sterimol/L: 15.4344

Surface and Volume Properties
Accessible surface: 505.046	Positive charged surface: 233.768	Negative charged surface: 271.278	Volume: 252.25
Hydrophobic surface: 378.484	Hydrophilic surface: 126.562

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs03296766
PUBCHEM-ZINC05523474