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MMsINC code: MMs00522894

Type: Neutral
Formula: C₉H₈ClNO₄

SMILES:

ClCC(=O)Nc1cccc(C(O)=O)c1O

InChI:

InChI=1/C9H8ClNO4/c10-4-7(12)11-6-3-1-2-5(8(6)13)9(14)15/h1-3,13H,4H2,(H,11,12)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2385 kcal/mol

Physical Properties
Molecular Weight: 229.619 g/mol	logS: -1.9597	SlogP: 1.2677	Reactive groups: 1

Topological Properties
Globularity: 0.0189057	Sterimol/B1: 2.28305	Sterimol/B2: 2.56063	Sterimol/B3: 2.87339
Sterimol/B4: 5.89961	Sterimol/L: 13.9521

Surface and Volume Properties
Accessible surface: 402.315	Positive charged surface: 211.352	Negative charged surface: 190.963	Volume: 184.875
Hydrophobic surface: 164.783	Hydrophilic surface: 237.532

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00522895
CHEMBLOCK-ZINC01429470