MMsINC Database Search


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MMsINC code: MMs02308061

Type: Ionized
Formula: C₁₆H₈Cl₂NO₂-

SMILES:

Clc1ccc(cc1)-c1nc2c(ccc(Cl)c2)c(c1)C(=O)[O-]

InChI:

InChI=1/C16H9Cl2NO2/c17-10-3-1-9(2-4-10)14-8-13(16(20)21)12-6-5-11(18)7-15(12)19-14/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)=58.9337 kcal/mol

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

Topological Properties
Globularity: 0.0200626	Sterimol/B1: 2.46132	Sterimol/B2: 3.10606	Sterimol/B3: 4.28968
Sterimol/B4: 6.76173	Sterimol/L: 15.472

Surface and Volume Properties
Accessible surface: 506.12	Positive charged surface: 165.116	Negative charged surface: 330.697	Volume: 265.375
Hydrophobic surface: 408.152	Hydrophilic surface: 97.968

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:

MMs02308060
NCID-ZINC01671971