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MMsINC code: MMs00555921

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₃

SMILES:

Clc1cc2nccc(Nc3cc(C(O)=O)c(O)cc3)c2cc1

InChI:

InChI=1/C16H11ClN2O3/c17-9-1-3-11-13(5-6-18-14(11)7-9)19-10-2-4-15(20)12(8-10)16(21)22/h1-8,20H,(H,18,19)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8101 kcal/mol

Physical Properties
Molecular Weight: 314.728 g/mol	logS: -3.93548	SlogP: 4.0356	Reactive groups: 0

Topological Properties
Globularity: 0.0499965	Sterimol/B1: 2.39478	Sterimol/B2: 2.69345	Sterimol/B3: 3.61335
Sterimol/B4: 6.67866	Sterimol/L: 15.9934

Surface and Volume Properties
Accessible surface: 513.492	Positive charged surface: 269.42	Negative charged surface: 238.228	Volume: 270.5
Hydrophobic surface: 351.345	Hydrophilic surface: 162.147

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00555922
CHEMBLOCK-ZINC04543576