MMsINC Database Search


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MMsINC code: MMs02673022

Type: Neutral
Formula: C₁₆H₁₆Cl₂O₄

SMILES:

Clc1ccccc1OCC(O)C(O)COc1ccccc1Cl

InChI:

InChI=1/C16H16Cl2O4/c17-11-5-1-3-7-15(11)21-9-13(19)14(20)10-22-16-8-4-2-6-12(16)18/h1-8,13-14,19-20H,9-10H2/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6752 kcal/mol

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

Topological Properties
Globularity: 0.018896	Sterimol/B1: 2.56276	Sterimol/B2: 3.1271	Sterimol/B3: 3.69957
Sterimol/B4: 6.43716	Sterimol/L: 18.717

Surface and Volume Properties
Accessible surface: 585.675	Positive charged surface: 282.519	Negative charged surface: 303.156	Volume: 299.375
Hydrophobic surface: 513.379	Hydrophilic surface: 72.296

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.