MMsINC Database Search


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MMsINC code: MMs02291565

Type: Neutral
Formula: C₈H₇Cl₂NO₂

SMILES:

Clc1cc(NC(OCCl)=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8665 kcal/mol

Physical Properties
Molecular Weight: 220.055 g/mol	logS: -2.86886	SlogP: 3.0848	Reactive groups: 1

Topological Properties
Globularity: 0.0304728	Sterimol/B1: 2.55383	Sterimol/B2: 3.02611	Sterimol/B3: 3.10407
Sterimol/B4: 5.99713	Sterimol/L: 12.1268

Surface and Volume Properties
Accessible surface: 398.665	Positive charged surface: 169.401	Negative charged surface: 229.263	Volume: 177.75
Hydrophobic surface: 253.04	Hydrophilic surface: 145.625

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.