MMsINC Database Search


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

MMsINC code: MMs00867575

Type: Neutral
Formula: C₁₉H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)CC(=O)Nc1cc(ccc1)C(OCCCC)=O

InChI:

InChI=1/C19H20ClNO3/c1-2-3-11-24-19(23)15-5-4-6-17(13-15)21-18(22)12-14-7-9-16(20)10-8-14/h4-10,13H,2-3,11-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7472 kcal/mol

Physical Properties
Molecular Weight: 345.826 g/mol	logS: -5.57656	SlogP: 4.47807	Reactive groups: 0

Topological Properties
Globularity: 0.0345336	Sterimol/B1: 3.61894	Sterimol/B2: 3.81177	Sterimol/B3: 5.23018
Sterimol/B4: 7.54919	Sterimol/L: 18.4591

Surface and Volume Properties
Accessible surface: 650.787	Positive charged surface: 385.518	Negative charged surface: 265.269	Volume: 331.5
Hydrophobic surface: 550.647	Hydrophilic surface: 100.14

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.