MMsINC Database Search


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MMsINC code: MMs00831400

Type: Ionized
Formula: C₁₆H₈Cl₂NO₂-

SMILES:

Clc1c2c(nc(cc2C(=O)[O-])-c2ccccc2)c(Cl)cc1

InChI:

InChI=1/C16H9Cl2NO2/c17-11-6-7-12(18)15-14(11)10(16(20)21)8-13(19-15)9-4-2-1-3-5-9/h1-8H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4219 kcal/mol

Physical Properties
Molecular Weight: 317.151 g/mol	logS: -6.06703	SlogP: 3.5721	Reactive groups: 0

Topological Properties
Globularity: 0.0253778	Sterimol/B1: 2.59927	Sterimol/B2: 3.40563	Sterimol/B3: 5.20556
Sterimol/B4: 5.88587	Sterimol/L: 14.3178

Surface and Volume Properties
Accessible surface: 502.152	Positive charged surface: 172.589	Negative charged surface: 318.462	Volume: 266.25
Hydrophobic surface: 410.821	Hydrophilic surface: 91.331

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00831399
CHEMDIV-ZINC00083620