MMsINC Database Search


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MMsINC code: MMs03201538

Type: Neutral
Formula: C₁₀H₁₉N₃O₅

SMILES:

OC(=O)C(NCC(=O)NCC(O)=O)CCCCN

InChI:

InChI=1/C10H19N3O5/c11-4-2-1-3-7(10(17)18)12-5-8(14)13-6-9(15)16/h7,12H,1-6,11H2,(H,13,14)(H,15,16)(H,17,18)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5487 kcal/mol

Physical Properties
Molecular Weight: 261.278 g/mol	logS: 0.1816	SlogP: -1.641	Reactive groups: 0

Topological Properties
Globularity: 0.0428428	Sterimol/B1: 2.74992	Sterimol/B2: 3.46245	Sterimol/B3: 4.51797
Sterimol/B4: 6.46509	Sterimol/L: 16.5742

Surface and Volume Properties
Accessible surface: 522.988	Positive charged surface: 374.934	Negative charged surface: 148.054	Volume: 240.75
Hydrophobic surface: 202.691	Hydrophilic surface: 320.297

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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:

Ions/Tautomers related molecules

MMs03201539
PUBCHEM-ZINC05113185