MMsINC Database Search


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MMsINC code: MMs02123289

Type: Neutral
Formula: C₁₆H₁₄Cl₂O₄

SMILES:

Clc1cc(cc(Cl)c1OCc1ccc(OC)cc1)C(OC)=O

InChI:

InChI=1/C16H14Cl2O4/c1-20-12-5-3-10(4-6-12)9-22-15-13(17)7-11(8-14(15)18)16(19)21-2/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5663 kcal/mol

Physical Properties
Molecular Weight: 341.19 g/mol	logS: -5.10385	SlogP: 4.634	Reactive groups: 0

Topological Properties
Globularity: 0.0124583	Sterimol/B1: 2.27738	Sterimol/B2: 3.25093	Sterimol/B3: 3.56162
Sterimol/B4: 5.935	Sterimol/L: 19.1176

Surface and Volume Properties
Accessible surface: 570.37	Positive charged surface: 324.02	Negative charged surface: 246.35	Volume: 297.5
Hydrophobic surface: 506.905	Hydrophilic surface: 63.465

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.