MMsINC Database Search


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

MMsINC code: MMs00442705

Type: Neutral
Formula: C₉H₁₂ClNO₂

SMILES:

Clc1cc(N)ccc1OCCOC

InChI:

InChI=1/C9H12ClNO2/c1-12-4-5-13-9-3-2-7(11)6-8(9)10/h2-3,6H,4-5,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5017 kcal/mol

Physical Properties
Molecular Weight: 201.653 g/mol	logS: -2.03307	SlogP: 1.9474	Reactive groups: 0

Topological Properties
Globularity: 0.0291504	Sterimol/B1: 2.3528	Sterimol/B2: 3.43341	Sterimol/B3: 4.1439
Sterimol/B4: 4.39346	Sterimol/L: 13.5983

Surface and Volume Properties
Accessible surface: 420.458	Positive charged surface: 285.994	Negative charged surface: 134.464	Volume: 187.625
Hydrophobic surface: 350.563	Hydrophilic surface: 69.895

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.