MMsINC Database Search


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

MMsINC code: MMs03494386

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₃

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCC(OC)=O)c2cc1

InChI:

InChI=1/C17H15ClN2O3/c1-22-11-4-6-14-13(8-11)17(19-9-16(21)23-2)12-5-3-10(18)7-15(12)20-14/h3-8H,9H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.104 kcal/mol

Physical Properties
Molecular Weight: 330.771 g/mol	logS: -4.8094	SlogP: 3.6349	Reactive groups: 1

Topological Properties
Globularity: 0.0388838	Sterimol/B1: 2.80904	Sterimol/B2: 2.87435	Sterimol/B3: 4.45637
Sterimol/B4: 10.0261	Sterimol/L: 13.0013

Surface and Volume Properties
Accessible surface: 561.876	Positive charged surface: 342.216	Negative charged surface: 210.136	Volume: 298.625
Hydrophobic surface: 466.296	Hydrophilic surface: 95.58

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.