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MMsINC code: MMs00760248

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄

SMILES:

Clc1ccc(OCC(=O)N\N=C(\CCC(O)=O)/c2ccccc2)cc1

InChI:

InChI=1/C18H17ClN2O4/c19-14-6-8-15(9-7-14)25-12-17(22)21-20-16(10-11-18(23)24)13-4-2-1-3-5-13/h1-9H,10-12H2,(H,21,22)(H,23,24)/b20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0851 kcal/mol

Physical Properties
Molecular Weight: 360.797 g/mol	logS: -4.40774	SlogP: 3.1041	Reactive groups: 0

Topological Properties
Globularity: 0.0179239	Sterimol/B1: 2.63023	Sterimol/B2: 3.0854	Sterimol/B3: 3.24193
Sterimol/B4: 8.8333	Sterimol/L: 19.6516

Surface and Volume Properties
Accessible surface: 635.167	Positive charged surface: 317.895	Negative charged surface: 317.273	Volume: 325.875
Hydrophobic surface: 475.368	Hydrophilic surface: 159.799

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

MMs00760249
CHEMBRIDGE-ZINC04036709