MMsINC Database Search


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MMsINC code: MMs02380469

Type: Tautomer
Formula: C₁₇H₁₂Cl₂O₃

SMILES:

Clc1ccc(cc1)C(=O)CC(=O)CC(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C17H12Cl2O3/c18-13-5-1-11(2-6-13)16(21)9-15(20)10-17(22)12-3-7-14(19)8-4-12/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1649 kcal/mol

Physical Properties
Molecular Weight: 335.186 g/mol	logS: -5.35281	SlogP: 4.4083	Reactive groups: 1

Topological Properties
Globularity: 0.0043994	Sterimol/B1: 2.37344	Sterimol/B2: 2.37718	Sterimol/B3: 2.54699
Sterimol/B4: 5.27928	Sterimol/L: 20.2604

Surface and Volume Properties
Accessible surface: 558.283	Positive charged surface: 236.932	Negative charged surface: 321.352	Volume: 288.75
Hydrophobic surface: 475.384	Hydrophilic surface: 82.899

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

search links for this molecule:

Parent related molecule:

MMs02380468
NCID-ZINC03132185