MMsINC Database Search


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MMsINC code: MMs02131493

Type: Neutral
Formula: C₁₁H₈ClNO₅

SMILES:

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

InChI:

InChI=1/C11H8ClNO5/c12-8-2-1-6(5-7(8)11(17)18)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)(H,17,18)/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9255 kcal/mol

Physical Properties
Molecular Weight: 269.64 g/mol	logS: -2.79232	SlogP: 1.6175	Reactive groups: 0

Topological Properties
Globularity: 0.012409	Sterimol/B1: 2.097	Sterimol/B2: 2.77455	Sterimol/B3: 3.14889
Sterimol/B4: 5.57218	Sterimol/L: 15.7944

Surface and Volume Properties
Accessible surface: 458.57	Positive charged surface: 219.532	Negative charged surface: 239.039	Volume: 217.5
Hydrophobic surface: 223.723	Hydrophilic surface: 234.847

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02131494
MAYBRIDGE-ZINC00099303