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MMsINC code: MMs00353699

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₄

SMILES:

Clc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCCC(O)=O

InChI:

InChI=1/C19H17ClN2O4/c20-15-8-6-13(7-9-15)12-16(19(26)21-11-10-17(23)24)22-18(25)14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,21,26)(H,22,25)(H,23,24)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.355 kcal/mol

Physical Properties
Molecular Weight: 372.808 g/mol	logS: -4.6549	SlogP: 2.7018	Reactive groups: 0

Topological Properties
Globularity: 0.0392253	Sterimol/B1: 2.72548	Sterimol/B2: 3.14657	Sterimol/B3: 3.45634
Sterimol/B4: 9.8679	Sterimol/L: 17.5146

Surface and Volume Properties
Accessible surface: 627.628	Positive charged surface: 313.318	Negative charged surface: 314.31	Volume: 334.875
Hydrophobic surface: 461.022	Hydrophilic surface: 166.606

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00353700
ASINEX-ZINC04579440