MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03395942

Type: Neutral
Formula: C₈H₈ClNO₂

SMILES:

Clc1cc(/C(=N/O)/C)c(O)cc1

InChI:

InChI=1/C8H8ClNO2/c1-5(10-12)7-4-6(9)2-3-8(7)11/h2-4,11-12H,1H3/b10-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5109 kcal/mol

Physical Properties
Molecular Weight: 185.61 g/mol	logS: -1.88471	SlogP: 2.2438	Reactive groups: 0

Topological Properties
Globularity: 0.248441	Sterimol/B1: 2.39027	Sterimol/B2: 3.38197	Sterimol/B3: 4.59808
Sterimol/B4: 4.91768	Sterimol/L: 10.011

Surface and Volume Properties
Accessible surface: 369.382	Positive charged surface: 186.765	Negative charged surface: 182.617	Volume: 162.25
Hydrophobic surface: 255.683	Hydrophilic surface: 113.699

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.