MMsINC Database Search


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MMsINC code: MMs01922468

Type: Neutral
Formula: C₁₇H₁₄Cl₂O₄

SMILES:

Clc1cc(Cl)cc(C(=O)\C=C\c2ccc(OC)cc2OC)c1O

InChI:

InChI=1/C17H14Cl2O4/c1-22-12-5-3-10(16(9-12)23-2)4-6-15(20)13-7-11(18)8-14(19)17(13)21/h3-9,21H,1-2H3/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.595 kcal/mol

Physical Properties
Molecular Weight: 353.201 g/mol	logS: -5.1709	SlogP: 4.6123	Reactive groups: 1

Topological Properties
Globularity: 0.00633542	Sterimol/B1: 2.37584	Sterimol/B2: 2.4593	Sterimol/B3: 2.92634
Sterimol/B4: 8.68605	Sterimol/L: 17.1551

Surface and Volume Properties
Accessible surface: 590.492	Positive charged surface: 312.64	Negative charged surface: 277.853	Volume: 306.125
Hydrophobic surface: 509.226	Hydrophilic surface: 81.266

Pharmacophoric Properties
Hydrogen bond donors: 1	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.