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MMsINC code: MMs00916876

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₄

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N2CCOCC2)cc1

InChI:

InChI=1/C15H15ClN2O4/c16-9-1-2-12-10(7-9)11(14(17-12)15(20)21)8-13(19)18-3-5-22-6-4-18/h1-2,7,17H,3-6,8H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0514 kcal/mol

Physical Properties
Molecular Weight: 322.748 g/mol	logS: -2.92448	SlogP: 1.92077	Reactive groups: 0

Topological Properties
Globularity: 0.101285	Sterimol/B1: 3.5292	Sterimol/B2: 3.77556	Sterimol/B3: 4.55075
Sterimol/B4: 7.72445	Sterimol/L: 14.0384

Surface and Volume Properties
Accessible surface: 523.251	Positive charged surface: 322.181	Negative charged surface: 197.488	Volume: 278.875
Hydrophobic surface: 381.538	Hydrophilic surface: 141.713

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00916877
CHEMDIV-ZINC03863294