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MMsINC code: MMs03329472

Type: Tautomer
Formula: C₁₁H₁₇N₃O₆

SMILES:

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

InChI:

InChI=1/C11H17N3O6/c1-6(15)4-9(17)13-5-10(18)14-7(11(19)20)2-3-8(12)16/h7H,2-5H2,1H3,(H2,12,16)(H,13,17)(H,14,18)(H,19,20)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0275 kcal/mol

Physical Properties
Molecular Weight: 287.272 g/mol	logS: -0.5144	SlogP: -2.0834	Reactive groups: 1

Topological Properties
Globularity: 0.0352326	Sterimol/B1: 2.65376	Sterimol/B2: 3.42342	Sterimol/B3: 4.41753
Sterimol/B4: 6.15047	Sterimol/L: 17.0712

Surface and Volume Properties
Accessible surface: 534.9	Positive charged surface: 353.099	Negative charged surface: 181.801	Volume: 251.625
Hydrophobic surface: 219.517	Hydrophilic surface: 315.383

Pharmacophoric Properties
Hydrogen bond donors: 5	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

search links for this molecule:

Parent related molecule:

MMs03329470
PUBCHEM-ZINC05631629