MMsINC Database Search


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MMsINC code: MMs00784892

Type: Neutral
Formula: C₁₁H₉ClN₂O₄

SMILES:

Clc1ccc(NC(=O)\C=C/C(O)=O)cc1C(=O)N

InChI:

InChI=1/C11H9ClN2O4/c12-8-2-1-6(5-7(8)11(13)18)14-9(15)3-4-10(16)17/h1-5H,(H2,13,18)(H,14,15)(H,16,17)/b4-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4871 kcal/mol

Physical Properties
Molecular Weight: 268.656 g/mol	logS: -3.07504	SlogP: 1.0182	Reactive groups: 0

Topological Properties
Globularity: 0.0884401	Sterimol/B1: 2.86096	Sterimol/B2: 3.25326	Sterimol/B3: 4.34439
Sterimol/B4: 5.40918	Sterimol/L: 13.833

Surface and Volume Properties
Accessible surface: 457.12	Positive charged surface: 232.04	Negative charged surface: 225.079	Volume: 219.375
Hydrophobic surface: 235.625	Hydrophilic surface: 221.495

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00784893
CHEMBRIDGE-ZINC04755406