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MMsINC code: MMs02355861

Type: Neutral
Formula: C₇H₄ClNO₄

SMILES:

Clc1cc(nc(c1)C(O)=O)C(O)=O

InChI:

InChI=1/C7H4ClNO4/c8-3-1-4(6(10)11)9-5(2-3)7(12)13/h1-2H,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9209 kcal/mol

Physical Properties
Molecular Weight: 201.565 g/mol	logS: -1.10567	SlogP: 1.1314	Reactive groups: 0

Topological Properties
Globularity: 2.21678e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09781	Sterimol/B3: 4.48912
Sterimol/B4: 5.28805	Sterimol/L: 10.4652

Surface and Volume Properties
Accessible surface: 355.266	Positive charged surface: 150.704	Negative charged surface: 204.562	Volume: 150.75
Hydrophobic surface: 132.894	Hydrophilic surface: 222.372

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02355862
NCID-ZINC01733367