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MMsINC code: MMs00727480

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₅

SMILES:

Clc1ccc(NC(=O)\C(=C/c2cc(OC)c(OCC(O)=O)cc2)\C#N)cc1

InChI:

InChI=1/C19H15ClN2O5/c1-26-17-9-12(2-7-16(17)27-11-18(23)24)8-13(10-21)19(25)22-15-5-3-14(20)4-6-15/h2-9H,11H2,1H3,(H,22,25)(H,23,24)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.93 kcal/mol

Physical Properties
Molecular Weight: 386.791 g/mol	logS: -5.07854	SlogP: 3.35768	Reactive groups: 0

Topological Properties
Globularity: 0.136225	Sterimol/B1: 2.31457	Sterimol/B2: 3.79091	Sterimol/B3: 5.54332
Sterimol/B4: 8.93954	Sterimol/L: 14.6271

Surface and Volume Properties
Accessible surface: 649.425	Positive charged surface: 362.117	Negative charged surface: 287.309	Volume: 339.625
Hydrophobic surface: 439.774	Hydrophilic surface: 209.651

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00727481
CHEMBRIDGE-ZINC02855269