MMsINC Database Search


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MMsINC code: MMs01290156

Type: Neutral
Formula: C₁₀H₁₁ClO₅

SMILES:

Clc1cc(OCC(OCCO)=O)c(O)cc1

InChI:

InChI=1/C10H11ClO5/c11-7-1-2-8(13)9(5-7)16-6-10(14)15-4-3-12/h1-2,5,12-13H,3-4,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1398 kcal/mol

Physical Properties
Molecular Weight: 246.646 g/mol	logS: -2.01323	SlogP: 0.9599	Reactive groups: 1

Topological Properties
Globularity: 0.018053	Sterimol/B1: 2.64808	Sterimol/B2: 2.6553	Sterimol/B3: 4.59627
Sterimol/B4: 5.01598	Sterimol/L: 14.6895

Surface and Volume Properties
Accessible surface: 468.64	Positive charged surface: 279.283	Negative charged surface: 189.357	Volume: 208.625
Hydrophobic surface: 316.448	Hydrophilic surface: 152.192

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.