MMsINC Database Search


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

MMsINC code: MMs01256530

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)COc1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6487 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -4.57511	SlogP: 2.91254	Reactive groups: 1

Topological Properties
Globularity: 0.00528928	Sterimol/B1: 1.969	Sterimol/B2: 2.5173	Sterimol/B3: 2.62975
Sterimol/B4: 6.97809	Sterimol/L: 21.1918

Surface and Volume Properties
Accessible surface: 635.582	Positive charged surface: 372.705	Negative charged surface: 262.877	Volume: 316.875
Hydrophobic surface: 519.206	Hydrophilic surface: 116.376

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.