MMsINC Database Search


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MMsINC code: MMs01737445

Type: Neutral
Formula: C₁₂H₁₄Cl₂O₆

SMILES:

Clc1cc(Cl)ccc1OC1OC(CO)C(O)C(O)C1O

InChI:

InChI=1/C12H14Cl2O6/c13-5-1-2-7(6(14)3-5)19-12-11(18)10(17)9(16)8(4-15)20-12/h1-3,8-12,15-18H,4H2/t8-,9-,10+,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6329 kcal/mol

Physical Properties
Molecular Weight: 325.144 g/mol	logS: -2.26589	SlogP: 0.1721	Reactive groups: 0

Topological Properties
Globularity: 0.0833118	Sterimol/B1: 2.13484	Sterimol/B2: 4.4841	Sterimol/B3: 4.77196
Sterimol/B4: 5.8088	Sterimol/L: 14.2431

Surface and Volume Properties
Accessible surface: 507.687	Positive charged surface: 272.198	Negative charged surface: 235.489	Volume: 259
Hydrophobic surface: 334.587	Hydrophilic surface: 173.1

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.