MMsINC Database Search


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MMsINC code: MMs01820641

Type: Neutral
Formula: C₁₂H₂₂N₂O₄

SMILES:

OC(=O)C(NC(=O)CNC(=O)C(C)(C)C)CCC

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)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8792 kcal/mol

Physical Properties
Molecular Weight: 258.318 g/mol	logS: -1.58839	SlogP: 0.5182	Reactive groups: 0

Topological Properties
Globularity: 0.0597955	Sterimol/B1: 2.51097	Sterimol/B2: 3.40252	Sterimol/B3: 3.54152
Sterimol/B4: 7.35559	Sterimol/L: 15.6258

Surface and Volume Properties
Accessible surface: 528.103	Positive charged surface: 355.996	Negative charged surface: 172.107	Volume: 257.5
Hydrophobic surface: 292.26	Hydrophilic surface: 235.843

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01820642
IBS-ZINC02272462