MMsINC Database Search


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MMsINC code: MMs00043552

Type: Neutral
Formula: C₉H₉Cl₂NO

SMILES:

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

InChI:

InChI=1/C9H9Cl2NO/c1-6-4-7(11)2-3-8(6)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6973 kcal/mol

Physical Properties
Molecular Weight: 218.083 g/mol	logS: -3.24701	SlogP: 2.82572	Reactive groups: 1

Topological Properties
Globularity: 0.0328414	Sterimol/B1: 1.98237	Sterimol/B2: 2.5426	Sterimol/B3: 2.62903
Sterimol/B4: 6.73537	Sterimol/L: 13.2168

Surface and Volume Properties
Accessible surface: 399.947	Positive charged surface: 175.248	Negative charged surface: 224.699	Volume: 186.25
Hydrophobic surface: 294.109	Hydrophilic surface: 105.838

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.