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MMsINC code: MMs03495170

Type: Neutral
Formula: C₉H₁₅ClN₂O₄

SMILES:

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

InChI:

InChI=1/C9H15ClN2O4/c1-5(7(13)4-10)12-6(9(15)16)2-3-8(11)14/h5-6,12H,2-4H2,1H3,(H2,11,14)(H,15,16)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8685 kcal/mol

Physical Properties
Molecular Weight: 250.682 g/mol	logS: -1.13941	SlogP: -0.5089	Reactive groups: 1

Topological Properties
Globularity: 0.0709068	Sterimol/B1: 2.95217	Sterimol/B2: 3.06013	Sterimol/B3: 4.6716
Sterimol/B4: 6.69368	Sterimol/L: 12.4341

Surface and Volume Properties
Accessible surface: 462.574	Positive charged surface: 264.53	Negative charged surface: 198.044	Volume: 218.875
Hydrophobic surface: 150.765	Hydrophilic surface: 311.809

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03495171
PUBCHEM-ZINC06020028