MMsINC Database Search


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MMsINC code: MMs02586921

Type: Neutral
Formula: C₈H₇Cl₂NO₂

SMILES:

Clc1cc(NC(=O)CCl)c(O)cc1

InChI:

InChI=1/C8H7Cl2NO2/c9-4-8(13)11-6-3-5(10)1-2-7(6)12/h1-3,12H,4H2,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4782 kcal/mol

Physical Properties
Molecular Weight: 220.055 g/mol	logS: -2.72459	SlogP: 2.2229	Reactive groups: 1

Topological Properties
Globularity: 0.0346825	Sterimol/B1: 2.58521	Sterimol/B2: 2.78626	Sterimol/B3: 4.68362
Sterimol/B4: 4.72055	Sterimol/L: 12.0119

Surface and Volume Properties
Accessible surface: 393.83	Positive charged surface: 172.876	Negative charged surface: 220.955	Volume: 174.625
Hydrophobic surface: 233.8	Hydrophilic surface: 160.03

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