MMsINC Database Search


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MMsINC code: MMs00706886

Type: Neutral
Formula: C₁₈H₁₂Cl₂O₄

SMILES:

Clc1ccc(cc1)C(=O)\C=C(\O)/C(/O)=C/C(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C18H12Cl2O4/c19-13-5-1-11(2-6-13)15(21)9-17(23)18(24)10-16(22)12-3-7-14(20)8-4-12/h1-10,23-24H/b17-9-,18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8116 kcal/mol

Physical Properties
Molecular Weight: 363.196 g/mol	logS: -5.61742	SlogP: 4.9428	Reactive groups: 1

Topological Properties
Globularity: 0.000553939	Sterimol/B1: 2.2356	Sterimol/B2: 2.34106	Sterimol/B3: 2.63058
Sterimol/B4: 5.27948	Sterimol/L: 21.1766

Surface and Volume Properties
Accessible surface: 589.348	Positive charged surface: 229.858	Negative charged surface: 359.49	Volume: 309
Hydrophobic surface: 471.885	Hydrophilic surface: 117.463

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: no related molecules available.