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MMsINC code: MMs01974377

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2)C(O)=O)C(=O)N(C1=O)C1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0115 kcal/mol

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

Topological Properties
Globularity: 0.0690099	Sterimol/B1: 2.83901	Sterimol/B2: 4.87005	Sterimol/B3: 5.31458
Sterimol/B4: 6.2151	Sterimol/L: 15.3231

Surface and Volume Properties
Accessible surface: 562.072	Positive charged surface: 313.1	Negative charged surface: 248.972	Volume: 307.25
Hydrophobic surface: 399.055	Hydrophilic surface: 163.017

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

MMs01974378
IFLAB-ZINC00122077