MMsINC Database Search


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MMsINC code: MMs00340016

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₄

SMILES:

Clc1ncc(cc1)C(OCC(=O)NCc1occc1)=O

InChI:

InChI=1/C13H11ClN2O4/c14-11-4-3-9(6-15-11)13(18)20-8-12(17)16-7-10-2-1-5-19-10/h1-6H,7-8H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9145 kcal/mol

Physical Properties
Molecular Weight: 294.694 g/mol	logS: -3.24606	SlogP: 2.0676	Reactive groups: 0

Topological Properties
Globularity: 0.021245	Sterimol/B1: 2.97628	Sterimol/B2: 3.34147	Sterimol/B3: 3.49372
Sterimol/B4: 4.07246	Sterimol/L: 18.8281

Surface and Volume Properties
Accessible surface: 531.568	Positive charged surface: 269.849	Negative charged surface: 261.72	Volume: 253.125
Hydrophobic surface: 399.368	Hydrophilic surface: 132.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.