MMsINC Database Search


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

MMsINC code: MMs02992554

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

Clc1cc(ccc1)C(=O)NCCOC

InChI:

InChI=1/C10H12ClNO2/c1-14-6-5-12-10(13)8-3-2-4-9(11)7-8/h2-4,7H,5-6H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1721 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -2.40794	SlogP: 1.7162	Reactive groups: 0

Topological Properties
Globularity: 0.0295067	Sterimol/B1: 2.34676	Sterimol/B2: 3.35053	Sterimol/B3: 4.08194
Sterimol/B4: 5.52503	Sterimol/L: 13.3305

Surface and Volume Properties
Accessible surface: 436.026	Positive charged surface: 265.56	Negative charged surface: 170.467	Volume: 199
Hydrophobic surface: 386.453	Hydrophilic surface: 49.573

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.