MMsINC Database Search


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MMsINC code: MMs00048484

Type: Neutral
Formula: C₇H₈ClNO

SMILES:

Clc1ccccc1CON

InChI:

InChI=1/C7H8ClNO/c8-7-4-2-1-3-6(7)5-10-9/h1-4H,5,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4871 kcal/mol

Physical Properties
Molecular Weight: 157.6 g/mol	logS: -2.32129	SlogP: 1.9967	Reactive groups: 0

Topological Properties
Globularity: 0.0198953	Sterimol/B1: 2.25496	Sterimol/B2: 2.49432	Sterimol/B3: 2.52593
Sterimol/B4: 6.38421	Sterimol/L: 10.9166

Surface and Volume Properties
Accessible surface: 338.945	Positive charged surface: 175.175	Negative charged surface: 163.77	Volume: 143.375
Hydrophobic surface: 256.91	Hydrophilic surface: 82.035

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.