MMsINC Database Search


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MMsINC code: MMs02288426

Type: Ionized
Formula: C₁₄H₇Cl₂O₄-

SMILES:

Clc1cc(Cl)cc(C(=O)c2ccccc2C(=O)[O-])c1O

InChI:

InChI=1/C14H8Cl2O4/c15-7-5-10(13(18)11(16)6-7)12(17)8-3-1-2-4-9(8)14(19)20/h1-6,18H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7729 kcal/mol

Physical Properties
Molecular Weight: 310.112 g/mol	logS: -4.79417	SlogP: 2.2935	Reactive groups: 0

Topological Properties
Globularity: 0.149476	Sterimol/B1: 2.92006	Sterimol/B2: 3.25158	Sterimol/B3: 5.24651
Sterimol/B4: 5.86709	Sterimol/L: 13.6853

Surface and Volume Properties
Accessible surface: 473.573	Positive charged surface: 150.663	Negative charged surface: 322.91	Volume: 246.375
Hydrophobic surface: 353.815	Hydrophilic surface: 119.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02288425
NCID-ZINC01648153