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MMsINC code: MMs03034307

Type: Ionized
Formula: C₉H₁₁ClN₂O₆-2

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)/p-2/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2797 kcal/mol

Physical Properties
Molecular Weight: 278.648 g/mol	logS: -1.29723	SlogP: -3.8938	Reactive groups: 1

Topological Properties
Globularity: 0.0632816	Sterimol/B1: 2.86357	Sterimol/B2: 3.2886	Sterimol/B3: 3.90713
Sterimol/B4: 5.94668	Sterimol/L: 15.2762

Surface and Volume Properties
Accessible surface: 487.763	Positive charged surface: 225.512	Negative charged surface: 262.251	Volume: 223.75
Hydrophobic surface: 153.198	Hydrophilic surface: 334.565

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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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Parent related molecule:

MMs03034306
PUBCHEM-ZINC03651915