MMsINC Database Search


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MMsINC code: MMs00607694

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₄

SMILES:

Clc1cc(cc(OCC)c1OC(=O)c1ccc(Cl)cc1)C=O

InChI:

InChI=1/C16H12Cl2O4/c1-2-21-14-8-10(9-19)7-13(18)15(14)22-16(20)11-3-5-12(17)6-4-11/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.329 kcal/mol

Physical Properties
Molecular Weight: 339.174 g/mol	logS: -5.35122	SlogP: 4.4238	Reactive groups: 1

Topological Properties
Globularity: 0.0772392	Sterimol/B1: 2.29459	Sterimol/B2: 3.65196	Sterimol/B3: 3.84037
Sterimol/B4: 9.43363	Sterimol/L: 16.3622

Surface and Volume Properties
Accessible surface: 572.663	Positive charged surface: 270.984	Negative charged surface: 301.679	Volume: 290.5
Hydrophobic surface: 459.852	Hydrophilic surface: 112.811

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

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Ions/Tautomers related molecules: no related molecules available.