MMsINC Database Search


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

MMsINC code: MMs01356931

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1cc(ccc1)C(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C17H16ClNO3/c1-12(13-6-3-2-4-7-13)19-16(20)11-22-17(21)14-8-5-9-15(18)10-14/h2-10,12H,11H2,1H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1789 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.76858	SlogP: 3.4697	Reactive groups: 0

Topological Properties
Globularity: 0.0392167	Sterimol/B1: 2.19137	Sterimol/B2: 3.66305	Sterimol/B3: 5.24941
Sterimol/B4: 5.51022	Sterimol/L: 18.2705

Surface and Volume Properties
Accessible surface: 584.03	Positive charged surface: 295.433	Negative charged surface: 288.598	Volume: 294.5
Hydrophobic surface: 485.664	Hydrophilic surface: 98.366

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.