MMsINC Database Search


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MMsINC code: MMs01724880

Type: Neutral
Formula: C₉H₉Cl₂NO₂

SMILES:

ClC(Cl)C(=O)N(C)c1ccc(O)cc1

InChI:

InChI=1/C9H9Cl2NO2/c1-12(9(14)8(10)11)6-2-4-7(13)5-3-6/h2-5,8,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7556 kcal/mol

Physical Properties
Molecular Weight: 234.082 g/mol	logS: -2.53032	SlogP: 2.5786	Reactive groups: 0

Topological Properties
Globularity: 0.107705	Sterimol/B1: 2.29304	Sterimol/B2: 2.38072	Sterimol/B3: 4.56216
Sterimol/B4: 4.98652	Sterimol/L: 12.4291

Surface and Volume Properties
Accessible surface: 404.658	Positive charged surface: 188.678	Negative charged surface: 215.98	Volume: 194.75
Hydrophobic surface: 208.077	Hydrophilic surface: 196.581

Pharmacophoric Properties
Hydrogen bond donors: 1	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.