MMsINC Database Search


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

MMsINC code: MMs00124825

Type: Neutral
Formula: C₁₅H₁₄ClNO₂

SMILES:

Clc1ccc(NC(=O)COc2ccccc2)cc1C

InChI:

InChI=1/C15H14ClNO2/c1-11-9-12(7-8-14(11)16)17-15(18)10-19-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4531 kcal/mol

Physical Properties
Molecular Weight: 275.735 g/mol	logS: -4.32645	SlogP: 3.66592	Reactive groups: 0

Topological Properties
Globularity: 0.0167274	Sterimol/B1: 2.10544	Sterimol/B2: 2.49846	Sterimol/B3: 3.33618
Sterimol/B4: 5.64542	Sterimol/L: 17.4263

Surface and Volume Properties
Accessible surface: 517.139	Positive charged surface: 274.179	Negative charged surface: 242.96	Volume: 260
Hydrophobic surface: 462.592	Hydrophilic surface: 54.547

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.