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MMsINC code: MMs01974375

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

ClC1=C(Nc2ccccc2C(O)=O)C(=O)N(C1=O)C1CCCCC1

InChI:

InChI=1/C17H17ClN2O4/c18-13-14(19-12-9-5-4-8-11(12)17(23)24)16(22)20(15(13)21)10-6-2-1-3-7-10/h4-5,8-10,19H,1-3,6-7H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9026 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -4.62681	SlogP: 3.0575	Reactive groups: 1

Topological Properties
Globularity: 0.0675541	Sterimol/B1: 3.13402	Sterimol/B2: 3.60635	Sterimol/B3: 5.01171
Sterimol/B4: 5.78392	Sterimol/L: 16.1647

Surface and Volume Properties
Accessible surface: 545.391	Positive charged surface: 332.877	Negative charged surface: 212.513	Volume: 305.125
Hydrophobic surface: 387.465	Hydrophilic surface: 157.926

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

MMs01974376
IFLAB-ZINC00122072