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MMsINC code: MMs01221869

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1nn(cc1CC(O)=O)-c1ccccc1

InChI:

InChI=1/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.778 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -4.69913	SlogP: 3.81977	Reactive groups: 0

Topological Properties
Globularity: 0.0340643	Sterimol/B1: 2.96693	Sterimol/B2: 3.22974	Sterimol/B3: 4.56984
Sterimol/B4: 6.23855	Sterimol/L: 16.282

Surface and Volume Properties
Accessible surface: 538.865	Positive charged surface: 247.337	Negative charged surface: 291.528	Volume: 283.75
Hydrophobic surface: 430.015	Hydrophilic surface: 108.85

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01221870
ENAMINE-ZINC00001631