MMsINC Database Search


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MMsINC code: MMs02139166

Type: Neutral
Formula: C₉H₉Cl₂NO

SMILES:

Clc1cccc(Cl)c1CNC(=O)C

InChI:

InChI=1/C9H9Cl2NO/c1-6(13)12-5-7-8(10)3-2-4-9(7)11/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)=16.4767 kcal/mol

Physical Properties
Molecular Weight: 218.083 g/mol	logS: -3.00695	SlogP: 2.8959	Reactive groups: 0

Topological Properties
Globularity: 0.110531	Sterimol/B1: 2.10118	Sterimol/B2: 4.02911	Sterimol/B3: 4.74288
Sterimol/B4: 4.74857	Sterimol/L: 12.2285

Surface and Volume Properties
Accessible surface: 401.922	Positive charged surface: 175.015	Negative charged surface: 226.907	Volume: 189.125
Hydrophobic surface: 347.912	Hydrophilic surface: 54.01

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.