MMsINC Database Search


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MMsINC code: MMs02178831

Type: Neutral
Formula: C₁₈H₁₄Cl₂O₄

SMILES:

Cl\C(=C(\Cl)/c1ccccc1C(OC)=O)\c1ccccc1C(OC)=O

InChI:

InChI=1/C18H14Cl2O4/c1-23-17(21)13-9-5-3-7-11(13)15(19)16(20)12-8-4-6-10-14(12)18(22)24-2/h3-10H,1-2H3/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.734 kcal/mol

Physical Properties
Molecular Weight: 365.212 g/mol	logS: -6.05728	SlogP: 4.5632	Reactive groups: 0

Topological Properties
Globularity: 0.233429	Sterimol/B1: 3.80956	Sterimol/B2: 3.98858	Sterimol/B3: 5.09172
Sterimol/B4: 5.99222	Sterimol/L: 15.6149

Surface and Volume Properties
Accessible surface: 561.569	Positive charged surface: 332.508	Negative charged surface: 229.061	Volume: 318.5
Hydrophobic surface: 529.294	Hydrophilic surface: 32.275

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.