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MMsINC code: MMs02820146

Type: Tautomer
Formula: C₁₇H₁₃ClO₃

SMILES:

Clc1ccccc1C(=O)C/C(/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/h1-10,19H,11H2/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9741 kcal/mol

Physical Properties
Molecular Weight: 300.741 g/mol	logS: -4.58515	SlogP: 4.2376	Reactive groups: 1

Topological Properties
Globularity: 0.0643458	Sterimol/B1: 3.01589	Sterimol/B2: 3.64324	Sterimol/B3: 4.95345
Sterimol/B4: 6.09275	Sterimol/L: 16.8383

Surface and Volume Properties
Accessible surface: 538.488	Positive charged surface: 259.084	Negative charged surface: 279.404	Volume: 276.625
Hydrophobic surface: 449.132	Hydrophilic surface: 89.356

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