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MMsINC code: MMs00833688

Type: Neutral
Formula: C₁₀H₆ClNO₃

SMILES:

Clc1cc2c(NC=C(C(O)=O)C2=O)cc1

InChI:

InChI=1/C10H6ClNO3/c11-5-1-2-8-6(3-5)9(13)7(4-12-8)10(14)15/h1-4H,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1967 kcal/mol

Physical Properties
Molecular Weight: 223.615 g/mol	logS: -2.64738	SlogP: 1.9167	Reactive groups: 1

Topological Properties
Globularity: 1.56325e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09791	Sterimol/B3: 3.76578
Sterimol/B4: 4.58221	Sterimol/L: 12.1748

Surface and Volume Properties
Accessible surface: 377.766	Positive charged surface: 171.039	Negative charged surface: 206.726	Volume: 182.125
Hydrophobic surface: 230.791	Hydrophilic surface: 146.975

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00833689
CHEMDIV-ZINC00117338