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MMsINC code: MMs02267849

Type: Neutral
Formula: C₁₀H₉ClO₅

SMILES:

Clc1cc(C(OC)=O)c(OCC(O)=O)cc1

InChI:

InChI=1/C10H9ClO5/c1-15-10(14)7-4-6(11)2-3-8(7)16-5-9(12)13/h2-4H,5H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7359 kcal/mol

Physical Properties
Molecular Weight: 244.63 g/mol	logS: -2.54712	SlogP: 1.59	Reactive groups: 0

Topological Properties
Globularity: 0.0176102	Sterimol/B1: 2.00519	Sterimol/B2: 2.37666	Sterimol/B3: 2.37706
Sterimol/B4: 8.69847	Sterimol/L: 12.4794

Surface and Volume Properties
Accessible surface: 437.77	Positive charged surface: 252.994	Negative charged surface: 184.775	Volume: 202.75
Hydrophobic surface: 301.509	Hydrophilic surface: 136.261

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

MMs02267850
NCID-ZINC01619275