MMsINC Database Search


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MMsINC code: MMs02254424

Type: Neutral
Formula: C₁₁H₁₂ClNO₄

SMILES:

Clc1nc(ccc1C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C11H12ClNO4/c1-3-16-10(14)7-5-6-8(13-9(7)12)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)=57.941 kcal/mol

Physical Properties
Molecular Weight: 257.673 g/mol	logS: -2.74309	SlogP: 2.0884	Reactive groups: 0

Topological Properties
Globularity: 0.0116776	Sterimol/B1: 2.37642	Sterimol/B2: 2.37717	Sterimol/B3: 3.30926
Sterimol/B4: 5.65975	Sterimol/L: 17.1196

Surface and Volume Properties
Accessible surface: 490.006	Positive charged surface: 294.438	Negative charged surface: 195.568	Volume: 230.75
Hydrophobic surface: 345.211	Hydrophilic surface: 144.795

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.