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MMsINC code: MMs01526896

Type: Neutral
Formula: C₂₁H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)\C=C/1\CCCc2c\1nc1c(cccc1)c2C(O)=O

InChI:

InChI=1/C21H16ClNO2/c22-15-10-8-13(9-11-15)12-14-4-3-6-17-19(21(24)25)16-5-1-2-7-18(16)23-20(14)17/h1-2,5,7-12H,3-4,6H2,(H,24,25)/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7095 kcal/mol

Physical Properties
Molecular Weight: 349.817 g/mol	logS: -5.66791	SlogP: 5.46327	Reactive groups: 0

Topological Properties
Globularity: 0.0406653	Sterimol/B1: 3.03796	Sterimol/B2: 3.44215	Sterimol/B3: 3.55307
Sterimol/B4: 6.88488	Sterimol/L: 17.3409

Surface and Volume Properties
Accessible surface: 574.749	Positive charged surface: 289.844	Negative charged surface: 279.498	Volume: 321.875
Hydrophobic surface: 475.613	Hydrophilic surface: 99.136

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01526897
ENAMINE-ZINC03885014