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MMsINC code: MMs02439718

Type: Neutral
Formula: C₉H₁₁ClN₂O₆

SMILES:

ClC1=CN(C2OC(CO)C(O)C2O)C(=O)NC1=O

InChI:

InChI=1/C9H11ClN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5+,6-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8233 kcal/mol

Physical Properties
Molecular Weight: 278.648 g/mol	logS: -0.70248	SlogP: -1.8337	Reactive groups: 0

Topological Properties
Globularity: 0.229884	Sterimol/B1: 3.85034	Sterimol/B2: 4.10032	Sterimol/B3: 4.4713
Sterimol/B4: 4.77988	Sterimol/L: 11.2952

Surface and Volume Properties
Accessible surface: 424.228	Positive charged surface: 235.564	Negative charged surface: 188.664	Volume: 211.625
Hydrophobic surface: 161.389	Hydrophilic surface: 262.839

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.