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MMsINC code: MMs03034306

Type: Neutral
Formula: C₉H₁₃ClN₂O₆

SMILES:

ClCC(=O)NC(CCC(=O)NCC(O)=O)C(O)=O

InChI:

InChI=1/C9H13ClN2O6/c10-3-7(14)12-5(9(17)18)1-2-6(13)11-4-8(15)16/h5H,1-4H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2914 kcal/mol

Physical Properties
Molecular Weight: 280.664 g/mol	logS: -0.77633	SlogP: -1.2244	Reactive groups: 1

Topological Properties
Globularity: 0.044539	Sterimol/B1: 2.73401	Sterimol/B2: 3.24472	Sterimol/B3: 3.84884
Sterimol/B4: 6.70503	Sterimol/L: 15.3433

Surface and Volume Properties
Accessible surface: 496.566	Positive charged surface: 279.025	Negative charged surface: 217.541	Volume: 228.375
Hydrophobic surface: 146.141	Hydrophilic surface: 350.425

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03034307
PUBCHEM-ZINC03651915