MMsINC Database Search


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

MMsINC code: MMs01224524

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1cc(C)c(OCC(=O)Nc2ccc(cc2)C(=O)C)cc1

InChI:

InChI=1/C17H16ClNO3/c1-11-9-14(18)5-8-16(11)22-10-17(21)19-15-6-3-13(4-7-15)12(2)20/h3-9H,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6467 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.63872	SlogP: 3.86852	Reactive groups: 0

Topological Properties
Globularity: 0.0152316	Sterimol/B1: 2.2439	Sterimol/B2: 2.56665	Sterimol/B3: 3.1266
Sterimol/B4: 6.81479	Sterimol/L: 19.1196

Surface and Volume Properties
Accessible surface: 572.392	Positive charged surface: 297.11	Negative charged surface: 275.282	Volume: 292.75
Hydrophobic surface: 483.795	Hydrophilic surface: 88.597

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.