MMsINC Database Search


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MMsINC code: MMs00462723

Type: Neutral
Formula: C₁₁H₁₃ClO₅

SMILES:

Clc1ccccc1OC1OCC(O)C(O)C1O

InChI:

InChI=1/C11H13ClO5/c12-6-3-1-2-4-8(6)17-11-10(15)9(14)7(13)5-16-11/h1-4,7,9-11,13-15H,5H2/t7-,9-,10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8646 kcal/mol

Physical Properties
Molecular Weight: 260.673 g/mol	logS: -1.73414	SlogP: 0.1578	Reactive groups: 0

Topological Properties
Globularity: 0.0787136	Sterimol/B1: 2.50097	Sterimol/B2: 2.92623	Sterimol/B3: 3.66486
Sterimol/B4: 6.27561	Sterimol/L: 12.7502

Surface and Volume Properties
Accessible surface: 442.806	Positive charged surface: 259.888	Negative charged surface: 182.917	Volume: 218
Hydrophobic surface: 310.41	Hydrophilic surface: 132.396

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.