MMsINC Database Search


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

MMsINC code: MMs00275211

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1cc(C)c(OCC(=O)NNC(=O)c2cc(OC)ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.726 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -4.60536	SlogP: 2.49702	Reactive groups: 0

Topological Properties
Globularity: 0.00388803	Sterimol/B1: 2.02177	Sterimol/B2: 2.37981	Sterimol/B3: 2.51216
Sterimol/B4: 6.72708	Sterimol/L: 21.8831

Surface and Volume Properties
Accessible surface: 615.693	Positive charged surface: 345.862	Negative charged surface: 269.831	Volume: 313.625
Hydrophobic surface: 498.773	Hydrophilic surface: 116.92

Pharmacophoric Properties
Hydrogen bond donors: 2	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.