MMsINC Database Search


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

MMsINC code: MMs01081075

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₄

SMILES:

Clc1ccc(NC(=O)c2cc3c(cc2)C(=O)N(CCCOC)C3=O)cc1

InChI:

InChI=1/C19H17ClN2O4/c1-26-10-2-9-22-18(24)15-8-3-12(11-16(15)19(22)25)17(23)21-14-6-4-13(20)5-7-14/h3-8,11H,2,9-10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0527 kcal/mol

Physical Properties
Molecular Weight: 372.808 g/mol	logS: -4.98342	SlogP: 3.2248	Reactive groups: 0

Topological Properties
Globularity: 0.0176677	Sterimol/B1: 2.40874	Sterimol/B2: 3.35845	Sterimol/B3: 4.26594
Sterimol/B4: 5.65189	Sterimol/L: 22.2213

Surface and Volume Properties
Accessible surface: 638.105	Positive charged surface: 366.57	Negative charged surface: 271.535	Volume: 331.5
Hydrophobic surface: 514.177	Hydrophilic surface: 123.928

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.