MMsINC Database Search


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MMsINC code: MMs00745781

Type: Neutral
Formula: C₁₆H₁₄Cl₂O₄

SMILES:

Clc1c(OCCOc2ccc(cc2OC)C=O)cccc1Cl

InChI:

InChI=1/C16H14Cl2O4/c1-20-15-9-11(10-19)5-6-13(15)21-7-8-22-14-4-2-3-12(17)16(14)18/h2-6,9-10H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6604 kcal/mol

Physical Properties
Molecular Weight: 341.19 g/mol	logS: -4.80505	SlogP: 4.2723	Reactive groups: 1

Topological Properties
Globularity: 0.0537085	Sterimol/B1: 2.3394	Sterimol/B2: 2.35006	Sterimol/B3: 5.35607
Sterimol/B4: 7.13084	Sterimol/L: 17.0361

Surface and Volume Properties
Accessible surface: 585.847	Positive charged surface: 329.798	Negative charged surface: 256.049	Volume: 295.625
Hydrophobic surface: 511.408	Hydrophilic surface: 74.439

Pharmacophoric Properties
Hydrogen bond donors: 0	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.