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MMsINC code: MMs01622965

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)\C=C\1/CCc2c/1n(nc2)-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C20H15ClN2O2/c21-17-7-1-13(2-8-17)11-15-3-4-16-12-22-23(19(15)16)18-9-5-14(6-10-18)20(24)25/h1-2,5-12H,3-4H2,(H,24,25)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.919 kcal/mol

Physical Properties
Molecular Weight: 350.805 g/mol	logS: -4.71806	SlogP: 4.71067	Reactive groups: 0

Topological Properties
Globularity: 0.0560104	Sterimol/B1: 2.44041	Sterimol/B2: 3.6251	Sterimol/B3: 5.03638
Sterimol/B4: 7.53741	Sterimol/L: 15.8577

Surface and Volume Properties
Accessible surface: 589.873	Positive charged surface: 311.245	Negative charged surface: 278.627	Volume: 321.875
Hydrophobic surface: 478.331	Hydrophilic surface: 111.542

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

MMs01622966
ENAMINE-ZINC05559891