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MMsINC code: MMs02820145

Type: Neutral
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)=82.4037 kcal/mol

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

Topological Properties
Globularity: 0.00290781	Sterimol/B1: 2.17375	Sterimol/B2: 2.5756	Sterimol/B3: 3.33352
Sterimol/B4: 5.80347	Sterimol/L: 17.4641

Surface and Volume Properties
Accessible surface: 528.794	Positive charged surface: 264.174	Negative charged surface: 264.62	Volume: 275
Hydrophobic surface: 455.194	Hydrophilic surface: 73.6

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

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Ions/Tautomers related molecules

MMs02820146
PUBCHEM-ZINC01760588