MMsINC Database Search


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MMsINC code: MMs02131494

Type: Ionized
Formula: C₁₁H₆ClNO₅-2

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)/p-2/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3311 kcal/mol

Physical Properties
Molecular Weight: 267.624 g/mol	logS: -3.31322	SlogP: -1.0519	Reactive groups: 0

Topological Properties
Globularity: 0.00704875	Sterimol/B1: 2.75532	Sterimol/B2: 2.85938	Sterimol/B3: 2.86238
Sterimol/B4: 5.747	Sterimol/L: 15.5335

Surface and Volume Properties
Accessible surface: 452.909	Positive charged surface: 148.887	Negative charged surface: 304.021	Volume: 216.125
Hydrophobic surface: 210.158	Hydrophilic surface: 242.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs02131493
MAYBRIDGE-ZINC00099303