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MMsINC code: MMs01526929

Type: Neutral
Formula: C₂₁H₁₅ClFNO₂

SMILES:

Clc1cccc(F)c1\C=C/1\CCCc2c\1nc1c(cccc1)c2C(O)=O

InChI:

InChI=1/C21H15ClFNO2/c22-16-8-4-9-17(23)15(16)11-12-5-3-7-14-19(21(25)26)13-6-1-2-10-18(13)24-20(12)14/h1-2,4,6,8-11H,3,5,7H2,(H,25,26)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5389 kcal/mol

Physical Properties
Molecular Weight: 367.807 g/mol	logS: -5.96289	SlogP: 5.60237	Reactive groups: 0

Topological Properties
Globularity: 0.063532	Sterimol/B1: 3.55884	Sterimol/B2: 3.60636	Sterimol/B3: 4.66609
Sterimol/B4: 6.85981	Sterimol/L: 16.1525

Surface and Volume Properties
Accessible surface: 574.533	Positive charged surface: 289.113	Negative charged surface: 280.287	Volume: 324.625
Hydrophobic surface: 477.158	Hydrophilic surface: 97.375

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

MMs01526930
ENAMINE-ZINC03885040