MMsINC Database Search


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MMsINC code: MMs00014359

Type: Neutral
Formula: C₈H₇Cl₂NO

SMILES:

Clc1cc(cc(Cl)c1N)C(=O)C

InChI:

InChI=1/C8H7Cl2NO/c1-4(12)5-2-6(9)8(11)7(10)3-5/h2-3H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0576 kcal/mol

Physical Properties
Molecular Weight: 204.056 g/mol	logS: -2.88661	SlogP: 2.7782	Reactive groups: 0

Topological Properties
Globularity: 0.0135933	Sterimol/B1: 2.10339	Sterimol/B2: 2.51228	Sterimol/B3: 4.4722
Sterimol/B4: 4.91984	Sterimol/L: 10.8602

Surface and Volume Properties
Accessible surface: 361.529	Positive charged surface: 144.962	Negative charged surface: 216.567	Volume: 166.125
Hydrophobic surface: 274.606	Hydrophilic surface: 86.923

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.