MMsINC Database Search


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MMsINC code: MMs00048174

Type: Neutral
Formula: C₁₁H₁₂ClNO₄

SMILES:

Clc1cc(nc(c1)C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C11H12ClNO4/c1-3-16-10(14)8-5-7(12)6-9(13-8)11(15)17-4-2/h5-6H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0001 kcal/mol

Physical Properties
Molecular Weight: 257.673 g/mol	logS: -2.58475	SlogP: 2.0884	Reactive groups: 0

Topological Properties
Globularity: 0.0246656	Sterimol/B1: 1.99921	Sterimol/B2: 2.3752	Sterimol/B3: 2.37595
Sterimol/B4: 10.1952	Sterimol/L: 11.7835

Surface and Volume Properties
Accessible surface: 501.646	Positive charged surface: 291.771	Negative charged surface: 209.875	Volume: 226.125
Hydrophobic surface: 347.951	Hydrophilic surface: 153.695

Pharmacophoric Properties
Hydrogen bond donors: 0	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.