MMsINC Database Search


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

MMsINC code: MMs01404457

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)COc1ccccc1CC

InChI:

InChI=1/C17H17ClN2O4/c1-2-12-5-3-4-6-14(12)23-11-17(22)24-10-16(21)20-15-8-7-13(18)9-19-15/h3-9H,2,10-11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1556 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -4.30296	SlogP: 2.85807	Reactive groups: 1

Topological Properties
Globularity: 0.0105885	Sterimol/B1: 2.08963	Sterimol/B2: 2.56404	Sterimol/B3: 3.44742
Sterimol/B4: 7.49091	Sterimol/L: 20.3294

Surface and Volume Properties
Accessible surface: 625.177	Positive charged surface: 371.333	Negative charged surface: 253.844	Volume: 316.125
Hydrophobic surface: 494.037	Hydrophilic surface: 131.14

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