MMsINC Database Search


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

MMsINC code: MMs00407062

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1ccc(OCC(O)Cn2c3c(nc2C(O)C)cccc3)cc1

InChI:

InChI=1/C18H19ClN2O3/c1-12(22)18-20-16-4-2-3-5-17(16)21(18)10-14(23)11-24-15-8-6-13(19)7-9-15/h2-9,12,14,22-23H,10-11H2,1H3/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5928 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -4.00511	SlogP: 3.5448	Reactive groups: 0

Topological Properties
Globularity: 0.0711106	Sterimol/B1: 2.48332	Sterimol/B2: 2.91737	Sterimol/B3: 4.69293
Sterimol/B4: 9.13018	Sterimol/L: 17.9752

Surface and Volume Properties
Accessible surface: 602.345	Positive charged surface: 321.064	Negative charged surface: 281.281	Volume: 319.75
Hydrophobic surface: 481.221	Hydrophilic surface: 121.124

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.