MMsINC Database Search


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MMsINC code: MMs02234331

Type: Neutral
Formula: C₈H₁₆N₂O₃

SMILES:

OC(=O)C(NC(=O)CN)C(CC)C

InChI:

InChI=1/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2961 kcal/mol

Physical Properties
Molecular Weight: 188.227 g/mol	logS: -0.69628	SlogP: -0.4394	Reactive groups: 0

Topological Properties
Globularity: 0.157707	Sterimol/B1: 2.53219	Sterimol/B2: 2.74945	Sterimol/B3: 3.72928
Sterimol/B4: 7.18105	Sterimol/L: 11.7055

Surface and Volume Properties
Accessible surface: 399.181	Positive charged surface: 276.022	Negative charged surface: 123.159	Volume: 183.875
Hydrophobic surface: 181.915	Hydrophilic surface: 217.266

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.