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MMsINC code: MMs03716189

Type: Neutral
Formula: C₁₇H₁₀Cl₂N₂O₃

SMILES:

Clc1cccc(Cl)c1\C=C(\C(=O)Nc1cc(ccc1)C(O)=O)/C#N

InChI:

InChI=1/C17H10Cl2N2O3/c18-14-5-2-6-15(19)13(14)8-11(9-20)16(22)21-12-4-1-3-10(7-12)17(23)24/h1-8H,(H,21,22)(H,23,24)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2237 kcal/mol

Physical Properties
Molecular Weight: 361.184 g/mol	logS: -5.68563	SlogP: 4.23728	Reactive groups: 0

Topological Properties
Globularity: 0.13996	Sterimol/B1: 3.54612	Sterimol/B2: 5.45742	Sterimol/B3: 5.54589
Sterimol/B4: 6.10335	Sterimol/L: 12.4839

Surface and Volume Properties
Accessible surface: 565.506	Positive charged surface: 244.727	Negative charged surface: 320.779	Volume: 300
Hydrophobic surface: 385.947	Hydrophilic surface: 179.559

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03716190
PUBCHEM-ZINC06414605