MMsINC Database Search


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MMsINC code: MMs02893616

Type: Ionized
Formula: C₁₆H₈Cl₂NO₂-

SMILES:

Clc1cc(ccc1)-c1nc2c(cccc2Cl)c(c1)C(=O)[O-]

InChI:

InChI=1/C16H9Cl2NO2/c17-10-4-1-3-9(7-10)14-8-12(16(20)21)11-5-2-6-13(18)15(11)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)=68.4218 kcal/mol

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

Topological Properties
Globularity: 0.0216174	Sterimol/B1: 2.38988	Sterimol/B2: 3.65559	Sterimol/B3: 4.12386
Sterimol/B4: 7.18184	Sterimol/L: 14.3636

Surface and Volume Properties
Accessible surface: 501.713	Positive charged surface: 170.577	Negative charged surface: 321.793	Volume: 268.375
Hydrophobic surface: 404.411	Hydrophilic surface: 97.302

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:

MMs02893615
PUBCHEM-ZINC02526020