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MMsINC code: MMs03296766

Type: Neutral
Formula: C₁₃H₁₄Cl₂O₃

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)/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9165 kcal/mol

Physical Properties
Molecular Weight: 289.158 g/mol	logS: -4.52934	SlogP: 4.3572	Reactive groups: 0

Topological Properties
Globularity: 0.0540576	Sterimol/B1: 2.52128	Sterimol/B2: 3.81617	Sterimol/B3: 4.09556
Sterimol/B4: 5.22214	Sterimol/L: 15.4367

Surface and Volume Properties
Accessible surface: 500.91	Positive charged surface: 262.229	Negative charged surface: 238.68	Volume: 252.875
Hydrophobic surface: 371.445	Hydrophilic surface: 129.465

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03296767
PUBCHEM-ZINC05523474