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MMsINC code: MMs00482433

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₃

SMILES:

ClCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C13H13ClN2O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8396 kcal/mol

Physical Properties
Molecular Weight: 280.711 g/mol	logS: -2.6435	SlogP: 1.51857	Reactive groups: 1

Topological Properties
Globularity: 0.174468	Sterimol/B1: 2.13035	Sterimol/B2: 4.90779	Sterimol/B3: 5.46289
Sterimol/B4: 5.95374	Sterimol/L: 12.4121

Surface and Volume Properties
Accessible surface: 479.853	Positive charged surface: 246.897	Negative charged surface: 230.16	Volume: 246.875
Hydrophobic surface: 247.173	Hydrophilic surface: 232.68

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00482434
BACHEM-ZINC01605478