MMsINC Database Search


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MMsINC code: MMs03318925

Type: Neutral
Formula: C₁₁H₁₉N₃O₆

SMILES:

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

InChI:

InChI=1/C11H19N3O6/c1-2-6(12)10(18)14(5-9(16)17)8(15)4-3-7(13)11(19)20/h6-7H,2-5,12-13H2,1H3,(H,16,17)(H,19,20)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2932 kcal/mol

Physical Properties
Molecular Weight: 289.288 g/mol	logS: -0.0315	SlogP: -1.6444	Reactive groups: 0

Topological Properties
Globularity: 0.0752287	Sterimol/B1: 3.30941	Sterimol/B2: 3.79161	Sterimol/B3: 4.47042
Sterimol/B4: 4.72453	Sterimol/L: 15.1918

Surface and Volume Properties
Accessible surface: 511.279	Positive charged surface: 338.429	Negative charged surface: 172.85	Volume: 257.5
Hydrophobic surface: 152.69	Hydrophilic surface: 358.589

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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

MMs03318926
PUBCHEM-ZINC05598951