MMsINC Database Search


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MMsINC code: MMs02476306

Type: Neutral
Formula: C₁₂H₁₅ClO₅

SMILES:

Clc1ccc(OCC2OC(O)(C)C(OC2)O)cc1

InChI:

InChI=1/C12H15ClO5/c1-12(15)11(14)17-7-10(18-12)6-16-9-4-2-8(13)3-5-9/h2-5,10-11,14-15H,6-7H2,1H3/t10-,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7918 kcal/mol

Physical Properties
Molecular Weight: 274.7 g/mol	logS: -2.46249	SlogP: 1.1611	Reactive groups: 0

Topological Properties
Globularity: 0.0564875	Sterimol/B1: 2.39994	Sterimol/B2: 2.50551	Sterimol/B3: 4.10965
Sterimol/B4: 5.89183	Sterimol/L: 15.9904

Surface and Volume Properties
Accessible surface: 491.294	Positive charged surface: 290.671	Negative charged surface: 200.622	Volume: 239.625
Hydrophobic surface: 364.28	Hydrophilic surface: 127.014

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.