MMsINC Database Search


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MMsINC code: MMs00483182

Type: Neutral
Formula: C₉H₁₆N₂O₅

SMILES:

OC(=O)C(NC(=O)CCC(N)C(O)=O)CC

InChI:

InChI=1/C9H16N2O5/c1-2-6(9(15)16)11-7(12)4-3-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(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)=38.0689 kcal/mol

Physical Properties
Molecular Weight: 232.236 g/mol	logS: -0.05882	SlogP: -0.8421	Reactive groups: 0

Topological Properties
Globularity: 0.0522687	Sterimol/B1: 2.39398	Sterimol/B2: 2.89049	Sterimol/B3: 2.97349
Sterimol/B4: 6.26088	Sterimol/L: 14.0049

Surface and Volume Properties
Accessible surface: 447.955	Positive charged surface: 298.631	Negative charged surface: 149.324	Volume: 208.5
Hydrophobic surface: 159.804	Hydrophilic surface: 288.151

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs00483183
BACHEM-ZINC02504764