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MMsINC code: MMs02972316

Type: Neutral
Formula: C₁₈H₁₆ClNO₄

SMILES:

Clc1ccccc1C(=O)N\C(=C/c1ccc(OCC)cc1)\C(O)=O

InChI:

InChI=1/C18H16ClNO4/c1-2-24-13-9-7-12(8-10-13)11-16(18(22)23)20-17(21)14-5-3-4-6-15(14)19/h3-11H,2H2,1H3,(H,20,21)(H,22,23)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.616 kcal/mol

Physical Properties
Molecular Weight: 345.782 g/mol	logS: -4.978	SlogP: 3.5942	Reactive groups: 0

Topological Properties
Globularity: 0.0771438	Sterimol/B1: 4.07169	Sterimol/B2: 4.10148	Sterimol/B3: 4.94996
Sterimol/B4: 7.725	Sterimol/L: 13.7315

Surface and Volume Properties
Accessible surface: 584.678	Positive charged surface: 312.173	Negative charged surface: 272.505	Volume: 312.625
Hydrophobic surface: 446.26	Hydrophilic surface: 138.418

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02972317
PUBCHEM-ZINC02979173