MMsINC Database Search


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MMsINC code: MMs03445242

Type: Neutral
Formula: C₁₁H₂₂N₂O₄

SMILES:

O(CC(CC)(COC(=O)N)C)C(=O)NC(C)C

InChI:

InChI=1/C11H22N2O4/c1-5-11(4,6-16-9(12)14)7-17-10(15)13-8(2)3/h8H,5-7H2,1-4H3,(H2,12,14)(H,13,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.65407 kcal/mol

Physical Properties
Molecular Weight: 246.307 g/mol	logS: -1.97026	SlogP: 1.6326	Reactive groups: 0

Topological Properties
Globularity: 0.0705071	Sterimol/B1: 2.16046	Sterimol/B2: 2.60245	Sterimol/B3: 4.34046
Sterimol/B4: 6.00569	Sterimol/L: 16.4948

Surface and Volume Properties
Accessible surface: 508.058	Positive charged surface: 364.221	Negative charged surface: 143.837	Volume: 246.375
Hydrophobic surface: 267.83	Hydrophilic surface: 240.228

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.