MMsINC Database Search


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MMsINC code: MMs00369382

Type: Ionized
Formula: C₁₁H₁₀ClN₂O₄-

SMILES:

Clc1ccc(NC(=O)CCC(=O)[O-])cc1C(=O)N

InChI:

InChI=1/C11H11ClN2O4/c12-8-2-1-6(5-7(8)11(13)18)14-9(15)3-4-10(16)17/h1-2,5H,3-4H2,(H2,13,18)(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7035 kcal/mol

Physical Properties
Molecular Weight: 269.664 g/mol	logS: -2.59351	SlogP: -0.0925	Reactive groups: 0

Topological Properties
Globularity: 0.0216602	Sterimol/B1: 2.51691	Sterimol/B2: 3.02019	Sterimol/B3: 3.17723
Sterimol/B4: 5.76552	Sterimol/L: 15.4672

Surface and Volume Properties
Accessible surface: 470.533	Positive charged surface: 229.344	Negative charged surface: 241.189	Volume: 226.125
Hydrophobic surface: 227.516	Hydrophilic surface: 243.017

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00369381
ASINEX-ZINC04755339