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MMsINC code: MMs00918343

Type: Tautomer
Formula: C₁₈H₁₄ClNO₅

SMILES:

Clc1ccc(cc1)/C(/O)=C\C(=O)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C18H14ClNO5/c1-25-18(24)13-4-2-3-5-14(13)20-17(23)16(22)10-15(21)11-6-8-12(19)9-7-11/h2-10,21H,1H3,(H,20,23)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.323 kcal/mol

Physical Properties
Molecular Weight: 359.765 g/mol	logS: -4.98214	SlogP: 3.2333	Reactive groups: 1

Topological Properties
Globularity: 0.0376559	Sterimol/B1: 2.15337	Sterimol/B2: 2.66489	Sterimol/B3: 3.71452
Sterimol/B4: 8.86702	Sterimol/L: 15.3352

Surface and Volume Properties
Accessible surface: 596.832	Positive charged surface: 333.207	Negative charged surface: 263.625	Volume: 314.125
Hydrophobic surface: 474.489	Hydrophilic surface: 122.343

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

search links for this molecule:

Parent related molecule:

MMs00918339
CHEMDIV-ZINC03901364