MMsINC Database Search


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

MMsINC code: MMs00582768

Type: Neutral
Formula: C₉H₁₀ClNO₂

SMILES:

Clc1ccc(OC\C(=N/O)\C)cc1

InChI:

InChI=1/C9H10ClNO2/c1-7(11-12)6-13-9-4-2-8(10)3-5-9/h2-5,12H,6H2,1H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3213 kcal/mol

Physical Properties
Molecular Weight: 199.637 g/mol	logS: -2.32348	SlogP: 2.5689	Reactive groups: 0

Topological Properties
Globularity: 0.0146579	Sterimol/B1: 2.37472	Sterimol/B2: 2.51218	Sterimol/B3: 2.72336
Sterimol/B4: 4.97463	Sterimol/L: 13.5826

Surface and Volume Properties
Accessible surface: 403.997	Positive charged surface: 210.88	Negative charged surface: 193.117	Volume: 180.75
Hydrophobic surface: 321.245	Hydrophilic surface: 82.752

Pharmacophoric Properties
Hydrogen bond donors: 1	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.