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MMsINC code: MMs03194808

Type: Tautomer
Formula: C₁₇H₁₃ClO₃

SMILES:

Clc1ccc(cc1)C(=O)CC(=O)CC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.649 kcal/mol

Physical Properties
Molecular Weight: 300.741 g/mol	logS: -4.61852	SlogP: 3.7549	Reactive groups: 1

Topological Properties
Globularity: 0.00445829	Sterimol/B1: 2.37399	Sterimol/B2: 2.37613	Sterimol/B3: 3.44523
Sterimol/B4: 4.41718	Sterimol/L: 19.0836

Surface and Volume Properties
Accessible surface: 544.893	Positive charged surface: 259.489	Negative charged surface: 285.403	Volume: 276.5
Hydrophobic surface: 457.114	Hydrophilic surface: 87.779

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs03194806
PUBCHEM-ZINC05060021