MMsINC Database Search


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MMsINC code: MMs03463024

Type: Neutral
Formula: C₁₁H₂₀N₂O₄

SMILES:

OC(=O)CCC(NC(=O)C(N)CC(C)C)C=O

InChI:

InChI=1/C11H20N2O4/c1-7(2)5-9(12)11(17)13-8(6-14)3-4-10(15)16/h6-9H,3-5,12H2,1-2H3,(H,13,17)(H,15,16)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.845 kcal/mol

Physical Properties
Molecular Weight: 244.291 g/mol	logS: -1.12597	SlogP: -0.0917	Reactive groups: 1

Topological Properties
Globularity: 0.131451	Sterimol/B1: 2.46401	Sterimol/B2: 4.39563	Sterimol/B3: 4.71475
Sterimol/B4: 5.46397	Sterimol/L: 14.048

Surface and Volume Properties
Accessible surface: 494.039	Positive charged surface: 339.387	Negative charged surface: 154.653	Volume: 240.25
Hydrophobic surface: 223.175	Hydrophilic surface: 270.864

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.