MMsINC Database Search


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

MMsINC code: MMs00067601

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccc(OCC(=O)Nc2cc(ccc2)C(=O)C)cc1C

InChI:

InChI=1/C17H16ClNO3/c1-11-8-15(6-7-16(11)18)22-10-17(21)19-14-5-3-4-13(9-14)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)=95.1092 kcal/mol

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

Topological Properties
Globularity: 0.0160525	Sterimol/B1: 2.28556	Sterimol/B2: 2.5251	Sterimol/B3: 3.25116
Sterimol/B4: 6.59247	Sterimol/L: 18.0945

Surface and Volume Properties
Accessible surface: 575.454	Positive charged surface: 300.36	Negative charged surface: 275.094	Volume: 295.375
Hydrophobic surface: 478.112	Hydrophilic surface: 97.342

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.