MMsINC Database Search


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MMsINC code: MMs02671419

Type: Neutral
Formula: C₇H₈ClNO

SMILES:

Clc1cc(CO)c(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8308 kcal/mol

Physical Properties
Molecular Weight: 157.6 g/mol	logS: -1.61107	SlogP: 1.6809	Reactive groups: 0

Topological Properties
Globularity: 0.0233467	Sterimol/B1: 2.37398	Sterimol/B2: 2.37612	Sterimol/B3: 4.56738
Sterimol/B4: 4.74583	Sterimol/L: 9.59477

Surface and Volume Properties
Accessible surface: 326.954	Positive charged surface: 178.299	Negative charged surface: 148.655	Volume: 141
Hydrophobic surface: 221.436	Hydrophilic surface: 105.518

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.