MMsINC Database Search


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MMsINC code: MMs03522695

Type: Neutral
Formula: C₇H₈ClNO

SMILES:

Clc1cc(N)c(O)cc1C

InChI:

InChI=1/C7H8ClNO/c1-4-2-7(10)6(9)3-5(4)8/h2-3,10H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4177 kcal/mol

Physical Properties
Molecular Weight: 157.6 g/mol	logS: -1.63857	SlogP: 1.93622	Reactive groups: 0

Topological Properties
Globularity: 0.025309	Sterimol/B1: 2.20273	Sterimol/B2: 2.50557	Sterimol/B3: 3.53394
Sterimol/B4: 4.898	Sterimol/L: 9.5339

Surface and Volume Properties
Accessible surface: 326.868	Positive charged surface: 179.727	Negative charged surface: 147.141	Volume: 141.5
Hydrophobic surface: 222.515	Hydrophilic surface: 104.353

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.