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MMsINC code: MMs00834369

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1cc2c(nc(cc2Nc2cc(ccc2)C(O)=O)C)cc1

InChI:

InChI=1/C17H13ClN2O2/c1-10-7-16(14-9-12(18)5-6-15(14)19-10)20-13-4-2-3-11(8-13)17(21)22/h2-9H,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5816 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -4.61082	SlogP: 4.63842	Reactive groups: 0

Topological Properties
Globularity: 0.0654285	Sterimol/B1: 2.09266	Sterimol/B2: 2.1753	Sterimol/B3: 4.43474
Sterimol/B4: 8.58425	Sterimol/L: 14.701

Surface and Volume Properties
Accessible surface: 527.985	Positive charged surface: 263.511	Negative charged surface: 259.252	Volume: 281.375
Hydrophobic surface: 408.011	Hydrophilic surface: 119.974

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

MMs00834370
CHEMDIV-ZINC00135924