MMsINC Database Search


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

MMsINC code: MMs00610294

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(NC(=O)C(Oc2ccccc2)C)ccc1C

InChI:

InChI=1/C16H16ClNO2/c1-11-8-9-13(10-15(11)17)18-16(19)12(2)20-14-6-4-3-5-7-14/h3-10,12H,1-2H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0795 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.65366	SlogP: 4.05442	Reactive groups: 0

Topological Properties
Globularity: 0.0316513	Sterimol/B1: 2.95256	Sterimol/B2: 3.05497	Sterimol/B3: 3.67132
Sterimol/B4: 5.09802	Sterimol/L: 17.1031

Surface and Volume Properties
Accessible surface: 539.998	Positive charged surface: 280.019	Negative charged surface: 259.98	Volume: 275.625
Hydrophobic surface: 476.033	Hydrophilic surface: 63.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.