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MMsINC code: MMs01982269

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₆

SMILES:

ClC1=C(Nc2cc(ccc2)C(O)=O)C(=O)N(C1=O)c1ccccc1C(OCC)=O

InChI:

InChI=1/C20H15ClN2O6/c1-2-29-20(28)13-8-3-4-9-14(13)23-17(24)15(21)16(18(23)25)22-12-7-5-6-11(10-12)19(26)27/h3-10,22H,2H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.118 kcal/mol

Physical Properties
Molecular Weight: 414.801 g/mol	logS: -5.68847	SlogP: 3.1061	Reactive groups: 1

Topological Properties
Globularity: 0.0858382	Sterimol/B1: 2.54877	Sterimol/B2: 2.56428	Sterimol/B3: 6.97441
Sterimol/B4: 9.3083	Sterimol/L: 17.7847

Surface and Volume Properties
Accessible surface: 657.244	Positive charged surface: 338.05	Negative charged surface: 319.194	Volume: 353.875
Hydrophobic surface: 445.738	Hydrophilic surface: 211.506

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01982270
IFLAB-ZINC00956213