MMsINC Database Search


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MMsINC code: MMs00622233

Type: Neutral
Formula: C₁₆H₁₄Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1COc1ccc(cc1OC)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4595 kcal/mol

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

Topological Properties
Globularity: 0.00787487	Sterimol/B1: 2.37351	Sterimol/B2: 2.38336	Sterimol/B3: 2.40458
Sterimol/B4: 8.97199	Sterimol/L: 18.2314

Surface and Volume Properties
Accessible surface: 582.559	Positive charged surface: 321.079	Negative charged surface: 261.479	Volume: 297.25
Hydrophobic surface: 531.31	Hydrophilic surface: 51.249

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.