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MMsINC code: MMs00111482

Type: Neutral
Formula: C₁₁H₈ClNO₄

SMILES:

Clc1cc(N2C(=O)CCC2=O)ccc1C(O)=O

InChI:

InChI=1/C11H8ClNO4/c12-8-5-6(1-2-7(8)11(16)17)13-9(14)3-4-10(13)15/h1-2,5H,3-4H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6964 kcal/mol

Physical Properties
Molecular Weight: 253.641 g/mol	logS: -2.48466	SlogP: 1.6916	Reactive groups: 0

Topological Properties
Globularity: 0.0631672	Sterimol/B1: 2.39933	Sterimol/B2: 3.21857	Sterimol/B3: 3.83192
Sterimol/B4: 5.87697	Sterimol/L: 12.8125

Surface and Volume Properties
Accessible surface: 422.473	Positive charged surface: 208.127	Negative charged surface: 214.345	Volume: 205.875
Hydrophobic surface: 257.043	Hydrophilic surface: 165.43

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

MMs00111483
ASINEX-ZINC00293746