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MMsINC code: MMs02820148

Type: Tautomer
Formula: C₁₇H₁₃ClO₃

SMILES:

Clc1ccccc1C(=O)CC(=O)\C=C(\O)/c1ccccc1

InChI:

InChI=1/C17H13ClO3/c18-15-9-5-4-8-14(15)17(21)11-13(19)10-16(20)12-6-2-1-3-7-12/h1-10,20H,11H2/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.297 kcal/mol

Physical Properties
Molecular Weight: 300.741 g/mol	logS: -4.58515	SlogP: 4.081	Reactive groups: 1

Topological Properties
Globularity: 0.044041	Sterimol/B1: 2.87798	Sterimol/B2: 3.32689	Sterimol/B3: 3.43411
Sterimol/B4: 7.1617	Sterimol/L: 15.2134

Surface and Volume Properties
Accessible surface: 522.817	Positive charged surface: 275.437	Negative charged surface: 247.38	Volume: 274.125
Hydrophobic surface: 449.985	Hydrophilic surface: 72.832

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02820145
PUBCHEM-ZINC01760588