MMsINC Database Search


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MMsINC code: MMs03194814

Type: Tautomer
Formula: C₁₇H₁₃ClO₃

SMILES:

Clc1ccc(cc1)/C(/O)=C/C(=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/h1-9,11,21H,10H2/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2721 kcal/mol

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

Topological Properties
Globularity: 0.00230304	Sterimol/B1: 2.37356	Sterimol/B2: 2.37653	Sterimol/B3: 3.52648
Sterimol/B4: 4.82721	Sterimol/L: 18.6309

Surface and Volume Properties
Accessible surface: 542.433	Positive charged surface: 254.668	Negative charged surface: 287.764	Volume: 275
Hydrophobic surface: 453.407	Hydrophilic surface: 89.026

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:

MMs03194806
PUBCHEM-ZINC05060021