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MMsINC code: MMs00434095

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₅

SMILES:

Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C(/C(=O)NCCOC)\C#N

InChI:

InChI=1/C18H15ClN2O5/c1-25-7-6-21-17(22)12(10-20)8-13-3-5-16(26-13)11-2-4-15(19)14(9-11)18(23)24/h2-5,8-9H,6-7H2,1H3,(H,21,22)(H,23,24)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6899 kcal/mol

Physical Properties
Molecular Weight: 374.78 g/mol	logS: -5.41687	SlogP: 2.96778	Reactive groups: 0

Topological Properties
Globularity: 0.0113032	Sterimol/B1: 2.41578	Sterimol/B2: 3.43553	Sterimol/B3: 3.51522
Sterimol/B4: 8.51101	Sterimol/L: 17.8341

Surface and Volume Properties
Accessible surface: 627.237	Positive charged surface: 372.061	Negative charged surface: 255.176	Volume: 330.75
Hydrophobic surface: 448.158	Hydrophilic surface: 179.079

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00434096
ASINEX-ZINC05006523