MMsINC Database Search


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MMsINC code: MMs01248257

Type: Neutral
Formula: C₉H₉Cl₂NO

SMILES:

Clc1ccccc1CNC(=O)CCl

InChI:

InChI=1/C9H9Cl2NO/c10-5-9(13)12-6-7-3-1-2-4-8(7)11/h1-4H,5-6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2134 kcal/mol

Physical Properties
Molecular Weight: 218.083 g/mol	logS: -3.03058	SlogP: 2.4614	Reactive groups: 1

Topological Properties
Globularity: 0.100276	Sterimol/B1: 2.64456	Sterimol/B2: 2.76508	Sterimol/B3: 3.77174
Sterimol/B4: 5.61962	Sterimol/L: 13.4496

Surface and Volume Properties
Accessible surface: 407.432	Positive charged surface: 182.315	Negative charged surface: 225.117	Volume: 188.125
Hydrophobic surface: 285.534	Hydrophilic surface: 121.898

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.