MMsINC Database Search


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MMsINC code: MMs00960290

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₄

SMILES:

Clc1ccc(cc1)CNC(=O)c1noc(c1)-c1cc(OC)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.934 kcal/mol

Physical Properties
Molecular Weight: 372.808 g/mol	logS: -5.32841	SlogP: 4.2086	Reactive groups: 0

Topological Properties
Globularity: 0.0315442	Sterimol/B1: 2.47489	Sterimol/B2: 3.44953	Sterimol/B3: 3.92615
Sterimol/B4: 8.08238	Sterimol/L: 20.2625

Surface and Volume Properties
Accessible surface: 657.955	Positive charged surface: 393.058	Negative charged surface: 264.897	Volume: 337.75
Hydrophobic surface: 558.762	Hydrophilic surface: 99.193

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

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Ions/Tautomers related molecules: no related molecules available.