MMsINC Database Search


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MMsINC code: MMs00483329

Type: Neutral
Formula: C₁₁H₂₁N₃O₅

SMILES:

O(C(C)(C)C)C(=O)NC(CCCNC(=O)N)C(O)=O

InChI:

InChI=1/C11H21N3O5/c1-11(2,3)19-10(18)14-7(8(15)16)5-4-6-13-9(12)17/h7H,4-6H2,1-3H3,(H,14,18)(H,15,16)(H3,12,13,17)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.20937 kcal/mol

Physical Properties
Molecular Weight: 275.305 g/mol	logS: -1.34072	SlogP: 0.4128	Reactive groups: 0

Topological Properties
Globularity: 0.057736	Sterimol/B1: 2.15599	Sterimol/B2: 2.82053	Sterimol/B3: 4.70687
Sterimol/B4: 8.11992	Sterimol/L: 15.2947

Surface and Volume Properties
Accessible surface: 538.304	Positive charged surface: 375.38	Negative charged surface: 162.923	Volume: 257.25
Hydrophobic surface: 231.084	Hydrophilic surface: 307.22

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs00483330
BACHEM-ZINC02517132