MMsINC Database Search


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MMsINC code: MMs00007691

Type: Neutral
Formula: C₆H₆ClNO

SMILES:

Clc1cc(N)c(O)cc1

InChI:

InChI=1/C6H6ClNO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9481 kcal/mol

Physical Properties
Molecular Weight: 143.573 g/mol	logS: -1.4781	SlogP: 1.6278	Reactive groups: 0

Topological Properties
Globularity: 0.0119043	Sterimol/B1: 2.19644	Sterimol/B2: 2.21226	Sterimol/B3: 3.38497
Sterimol/B4: 4.47663	Sterimol/L: 9.18248

Surface and Volume Properties
Accessible surface: 301.237	Positive charged surface: 151.297	Negative charged surface: 149.94	Volume: 124.875
Hydrophobic surface: 198.665	Hydrophilic surface: 102.572

Pharmacophoric Properties
Hydrogen bond donors: 2	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.