MMsINC Database Search


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MMsINC code: MMs01227916

Type: Neutral
Formula: C₉H₉Cl₂NO₂

SMILES:

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

InChI:

InChI=1/C9H9Cl2NO2/c1-14-8-3-2-6(11)4-7(8)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)=60.2828 kcal/mol

Physical Properties
Molecular Weight: 234.082 g/mol	logS: -3.13692	SlogP: 2.5259	Reactive groups: 1

Topological Properties
Globularity: 0.0294447	Sterimol/B1: 2.56972	Sterimol/B2: 2.57369	Sterimol/B3: 2.64997
Sterimol/B4: 8.42923	Sterimol/L: 11.9054

Surface and Volume Properties
Accessible surface: 417.35	Positive charged surface: 213.908	Negative charged surface: 203.442	Volume: 196.75
Hydrophobic surface: 300.635	Hydrophilic surface: 116.715

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.