MMsINC Database Search


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MMsINC code: MMs01586340

Type: Neutral
Formula: C₁₆H₁₃ClO₆

SMILES:

Clc1cc(c2OCOCc2c1)COC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C16H13ClO6/c17-11-3-9-6-21-8-23-15(9)10(4-11)7-22-16(20)13-2-1-12(18)5-14(13)19/h1-5,18-19H,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5921 kcal/mol

Physical Properties
Molecular Weight: 336.727 g/mol	logS: -3.56582	SlogP: 3.5075	Reactive groups: 0

Topological Properties
Globularity: 0.0109866	Sterimol/B1: 2.40508	Sterimol/B2: 2.83305	Sterimol/B3: 4.63675
Sterimol/B4: 5.99677	Sterimol/L: 16.1903

Surface and Volume Properties
Accessible surface: 546.724	Positive charged surface: 314.613	Negative charged surface: 232.111	Volume: 284.875
Hydrophobic surface: 365.083	Hydrophilic surface: 181.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.