MMsINC Database Search


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MMsINC code: MMs03912267

Type: Neutral
Formula: C₁₆H₁₆Cl₂O₄

SMILES:

Clc1ccc(OCC(O)C(O)COc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C16H16Cl2O4/c17-11-1-5-13(6-2-11)21-9-15(19)16(20)10-22-14-7-3-12(18)4-8-14/h1-8,15-16,19-20H,9-10H2/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4206 kcal/mol

Physical Properties
Molecular Weight: 343.206 g/mol	logS: -4.34348	SlogP: 3.173	Reactive groups: 0

Topological Properties
Globularity: 0.0182514	Sterimol/B1: 2.27315	Sterimol/B2: 2.53446	Sterimol/B3: 3.41586
Sterimol/B4: 5.3366	Sterimol/L: 21.1037

Surface and Volume Properties
Accessible surface: 592.786	Positive charged surface: 278.331	Negative charged surface: 314.455	Volume: 300.75
Hydrophobic surface: 509.715	Hydrophilic surface: 83.071

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.