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MMsINC code: MMs01526974

Type: Neutral
Formula: C₂₁H₁₆ClNO₂

SMILES:

Clc1ccccc1\C=C\1/CCCc2c/1nc1c(cccc1)c2C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3783 kcal/mol

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

Topological Properties
Globularity: 0.049816	Sterimol/B1: 2.24661	Sterimol/B2: 4.77049	Sterimol/B3: 5.25038
Sterimol/B4: 5.70287	Sterimol/L: 16.1432

Surface and Volume Properties
Accessible surface: 570.697	Positive charged surface: 293.783	Negative charged surface: 271.691	Volume: 321.875
Hydrophobic surface: 470.964	Hydrophilic surface: 99.733

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

MMs01526975
ENAMINE-ZINC03885065