MMsINC Database Search


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MMsINC code: MMs00774339

Type: Neutral
Formula: C₁₀H₈Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1C(CC(O)=O)C(O)=O

InChI:

InChI=1/C10H8Cl2O4/c11-5-1-2-6(8(12)3-5)7(10(15)16)4-9(13)14/h1-3,7H,4H2,(H,13,14)(H,15,16)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6338 kcal/mol

Physical Properties
Molecular Weight: 263.076 g/mol	logS: -2.63665	SlogP: 2.6363	Reactive groups: 0

Topological Properties
Globularity: 0.185804	Sterimol/B1: 2.37513	Sterimol/B2: 2.79877	Sterimol/B3: 4.25537
Sterimol/B4: 5.76516	Sterimol/L: 13.2634

Surface and Volume Properties
Accessible surface: 417.908	Positive charged surface: 176.264	Negative charged surface: 241.644	Volume: 206.625
Hydrophobic surface: 257.149	Hydrophilic surface: 160.759

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00774340
CHEMBRIDGE-ZINC04649505