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MMsINC code: MMs01526943

Type: Neutral
Formula: C₂₀H₁₃ClFNO₂

SMILES:

Clc1cccc(F)c1\C=C/1\CCc2c\1nc1c(cccc1)c2C(O)=O

InChI:

InChI=1/C20H13ClFNO2/c21-15-5-3-6-16(22)14(15)10-11-8-9-13-18(20(24)25)12-4-1-2-7-17(12)23-19(11)13/h1-7,10H,8-9H2,(H,24,25)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.833 kcal/mol

Physical Properties
Molecular Weight: 353.78 g/mol	logS: -5.44767	SlogP: 5.21227	Reactive groups: 0

Topological Properties
Globularity: 0.0513964	Sterimol/B1: 3.36078	Sterimol/B2: 3.64111	Sterimol/B3: 4.53342
Sterimol/B4: 6.45599	Sterimol/L: 16.4322

Surface and Volume Properties
Accessible surface: 564.966	Positive charged surface: 268.323	Negative charged surface: 291.453	Volume: 309.75
Hydrophobic surface: 460.56	Hydrophilic surface: 104.406

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

MMs01526944
ENAMINE-ZINC03885047