MMsINC Database Search


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

MMsINC code: MMs01820642

Type: Ionized
Formula: C₁₂H₂₁N₂O₄-

SMILES:

O=C(NCC(=O)NC(CCC)C(=O)[O-])C(C)(C)C

InChI:

InChI=1/C12H22N2O4/c1-5-6-8(10(16)17)14-9(15)7-13-11(18)12(2,3)4/h8H,5-7H2,1-4H3,(H,13,18)(H,14,15)(H,16,17)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6163 kcal/mol

Physical Properties
Molecular Weight: 257.31 g/mol	logS: -1.84884	SlogP: -0.8165	Reactive groups: 0

Topological Properties
Globularity: 0.0703067	Sterimol/B1: 2.43635	Sterimol/B2: 3.09221	Sterimol/B3: 3.87925
Sterimol/B4: 7.4899	Sterimol/L: 14.5982

Surface and Volume Properties
Accessible surface: 522.171	Positive charged surface: 341.293	Negative charged surface: 180.878	Volume: 256.5
Hydrophobic surface: 301.052	Hydrophilic surface: 221.119

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs01820641
IBS-ZINC02272462