MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00483259

Type: Neutral
Formula: C₁₁H₂₁N₃O₅

SMILES:

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

InChI:

InChI=1/C11H21N3O5/c12-7(10(16)17)3-1-2-6-14-9(15)5-4-8(13)11(18)19/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4277 kcal/mol

Physical Properties
Molecular Weight: 275.305 g/mol	logS: 0.17349	SlogP: -1.1231	Reactive groups: 0

Topological Properties
Globularity: 0.0364784	Sterimol/B1: 2.76195	Sterimol/B2: 3.1701	Sterimol/B3: 3.35672
Sterimol/B4: 3.82087	Sterimol/L: 18.4974

Surface and Volume Properties
Accessible surface: 544.388	Positive charged surface: 386.468	Negative charged surface: 157.92	Volume: 257.375
Hydrophobic surface: 207.039	Hydrophilic surface: 337.349

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.