MMsINC Database Search


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

MMsINC code: MMs01224544

Type: Neutral
Formula: C₁₆H₁₆ClNO₃

SMILES:

Clc1cc(NC(=O)c2ccc(OCC)cc2)c(OC)cc1

InChI:

InChI=1/C16H16ClNO3/c1-3-21-13-7-4-11(5-8-13)16(19)18-14-10-12(17)6-9-15(14)20-2/h4-10H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4028 kcal/mol

Physical Properties
Molecular Weight: 305.761 g/mol	logS: -4.51713	SlogP: 3.9996	Reactive groups: 0

Topological Properties
Globularity: 0.0171742	Sterimol/B1: 2.6279	Sterimol/B2: 2.92812	Sterimol/B3: 4.59937
Sterimol/B4: 6.22359	Sterimol/L: 17.0424

Surface and Volume Properties
Accessible surface: 558.406	Positive charged surface: 331.026	Negative charged surface: 227.381	Volume: 280.75
Hydrophobic surface: 487.026	Hydrophilic surface: 71.38

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.