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MMsINC code: MMs00555178

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₃

SMILES:

Clc1ccc(N2N=C(C)\C(=C\c3ccccc3)\C2=O)cc1C(O)=O

InChI:

InChI=1/C18H13ClN2O3/c1-11-14(9-12-5-3-2-4-6-12)17(22)21(20-11)13-7-8-16(19)15(10-13)18(23)24/h2-10H,1H3,(H,23,24)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.633 kcal/mol

Physical Properties
Molecular Weight: 340.766 g/mol	logS: -5.16222	SlogP: 3.8443	Reactive groups: 0

Topological Properties
Globularity: 0.0238615	Sterimol/B1: 2.05627	Sterimol/B2: 2.80852	Sterimol/B3: 3.01777
Sterimol/B4: 9.03414	Sterimol/L: 16.2229

Surface and Volume Properties
Accessible surface: 563.976	Positive charged surface: 295.931	Negative charged surface: 268.046	Volume: 303.875
Hydrophobic surface: 442.385	Hydrophilic surface: 121.591

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00555179
CHEMBLOCK-ZINC04525137