MMsINC Database Search


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MMsINC code: MMs00005445

Type: Neutral
Formula: C₇H₅Cl₂NO

SMILES:

Clc1cccc(Cl)c1C(=O)N

InChI:

InChI=1/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7492 kcal/mol

Physical Properties
Molecular Weight: 190.029 g/mol	logS: -3.10558	SlogP: 2.0923	Reactive groups: 0

Topological Properties
Globularity: 0.0873689	Sterimol/B1: 2.66937	Sterimol/B2: 3.47295	Sterimol/B3: 4.7596
Sterimol/B4: 4.76002	Sterimol/L: 9.85895

Surface and Volume Properties
Accessible surface: 338.266	Positive charged surface: 127.018	Negative charged surface: 211.248	Volume: 151.75
Hydrophobic surface: 246.146	Hydrophilic surface: 92.12

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

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Ions/Tautomers related molecules: no related molecules available.