MMsINC Database Search


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MMsINC code: MMs02236601

Type: Neutral
Formula: C₈H₁₆N₂O₃

SMILES:

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

InChI:

InChI=1/C8H16N2O3/c1-4(2)6(9)7(11)10-5(3)8(12)13/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7225 kcal/mol

Physical Properties
Molecular Weight: 188.227 g/mol	logS: -0.50827	SlogP: -0.441	Reactive groups: 0

Topological Properties
Globularity: 0.142308	Sterimol/B1: 2.29187	Sterimol/B2: 3.44542	Sterimol/B3: 3.8575
Sterimol/B4: 5.63712	Sterimol/L: 12.1008

Surface and Volume Properties
Accessible surface: 391.726	Positive charged surface: 253.571	Negative charged surface: 138.155	Volume: 182
Hydrophobic surface: 160.702	Hydrophilic surface: 231.024

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