MMsINC Database Search


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

MMsINC code: MMs02612496

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1nccc(c1)COc1ccc(cc1)C(=O)NCC1OCCC1

InChI:

InChI=1/C18H19ClN2O3/c19-17-10-13(7-8-20-17)12-24-15-5-3-14(4-6-15)18(22)21-11-16-2-1-9-23-16/h3-8,10,16H,1-2,9,11-12H2,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8457 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -3.83172	SlogP: 3.4892	Reactive groups: 0

Topological Properties
Globularity: 0.0355623	Sterimol/B1: 2.4565	Sterimol/B2: 3.92029	Sterimol/B3: 4.24677
Sterimol/B4: 6.74993	Sterimol/L: 19.8866

Surface and Volume Properties
Accessible surface: 624.451	Positive charged surface: 381.114	Negative charged surface: 243.338	Volume: 322.25
Hydrophobic surface: 542.92	Hydrophilic surface: 81.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.