MMsINC Database Search


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MMsINC code: MMs00774340

Type: Ionized
Formula: C₁₀H₆Cl₂O₄-2

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)/p-2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7145 kcal/mol

Physical Properties
Molecular Weight: 261.06 g/mol	logS: -3.15755	SlogP: -0.0331	Reactive groups: 0

Topological Properties
Globularity: 0.176706	Sterimol/B1: 2.49537	Sterimol/B2: 3.36098	Sterimol/B3: 4.73366
Sterimol/B4: 6.27035	Sterimol/L: 12.7622

Surface and Volume Properties
Accessible surface: 417.779	Positive charged surface: 116.181	Negative charged surface: 301.598	Volume: 203.5
Hydrophobic surface: 254.32	Hydrophilic surface: 163.459

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

Parent related molecule:

MMs00774339
CHEMBRIDGE-ZINC04649505