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MMsINC code: MMs03444375

Type: Neutral
Formula: C₁₃H₁₄Cl₂O₄

SMILES:

Clc1c(Cl)c(OCC(O)=O)ccc1C(=O)C(CC)C

InChI:

InChI=1/C13H14Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5,7H,3,6H2,1-2H3,(H,16,17)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5006 kcal/mol

Physical Properties
Molecular Weight: 305.157 g/mol	logS: -4.13071	SlogP: 3.6856	Reactive groups: 0

Topological Properties
Globularity: 0.0431004	Sterimol/B1: 2.33684	Sterimol/B2: 2.41378	Sterimol/B3: 4.24236
Sterimol/B4: 6.84808	Sterimol/L: 16.1256

Surface and Volume Properties
Accessible surface: 500.244	Positive charged surface: 257.982	Negative charged surface: 242.263	Volume: 258.375
Hydrophobic surface: 337.37	Hydrophilic surface: 162.874

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03444376
PUBCHEM-ZINC05922072