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MMsINC code: MMs00785399

Type: Neutral
Formula: C₂₀H₁₃ClN₂O₂

SMILES:

Clc1ccc(cc1)/C(=C\c1n(ccc1)-c1ccc(cc1)C(O)=O)/C#N

InChI:

InChI=1/C20H13ClN2O2/c21-17-7-3-14(4-8-17)16(13-22)12-19-2-1-11-23(19)18-9-5-15(6-10-18)20(24)25/h1-12H,(H,24,25)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.815 kcal/mol

Physical Properties
Molecular Weight: 348.789 g/mol	logS: -5.03682	SlogP: 4.89308	Reactive groups: 0

Topological Properties
Globularity: 0.0734964	Sterimol/B1: 2.35734	Sterimol/B2: 3.65308	Sterimol/B3: 3.96471
Sterimol/B4: 8.63832	Sterimol/L: 17.4304

Surface and Volume Properties
Accessible surface: 574.113	Positive charged surface: 259.803	Negative charged surface: 314.311	Volume: 318.5
Hydrophobic surface: 387.886	Hydrophilic surface: 186.227

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

MMs00785400
CHEMBRIDGE-ZINC04755999