MMsINC Database Search


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

MMsINC code: MMs02694532

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1ccc(OCC(=O)NNC(=O)c2ccc(OC)cc2)cc1C

InChI:

InChI=1/C17H17ClN2O4/c1-11-9-14(7-8-15(11)18)24-10-16(21)19-20-17(22)12-3-5-13(23-2)6-4-12/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)=105.258 kcal/mol

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

Topological Properties
Globularity: 0.00370248	Sterimol/B1: 2.35317	Sterimol/B2: 2.377	Sterimol/B3: 2.51192
Sterimol/B4: 6.33892	Sterimol/L: 21.4673

Surface and Volume Properties
Accessible surface: 617.435	Positive charged surface: 348.675	Negative charged surface: 268.76	Volume: 314.5
Hydrophobic surface: 492.998	Hydrophilic surface: 124.437

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.