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MMsINC code: MMs00921600

Type: Neutral
Formula: C₁₁H₈ClNO₃

SMILES:

Clc1ccc2c(NC=C(C(O)=O)C2=O)c1C

InChI:

InChI=1/C11H8ClNO3/c1-5-8(12)3-2-6-9(5)13-4-7(10(6)14)11(15)16/h2-4H,1H3,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5446 kcal/mol

Physical Properties
Molecular Weight: 237.642 g/mol	logS: -2.80785	SlogP: 2.22512	Reactive groups: 1

Topological Properties
Globularity: 0.00906584	Sterimol/B1: 2.10289	Sterimol/B2: 2.25154	Sterimol/B3: 2.51212
Sterimol/B4: 6.23532	Sterimol/L: 13.1734

Surface and Volume Properties
Accessible surface: 400.045	Positive charged surface: 192.826	Negative charged surface: 207.219	Volume: 199.25
Hydrophobic surface: 259.39	Hydrophilic surface: 140.655

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

MMs00921601
CHEMDIV-ZINC03946864