MMsINC Database Search


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MMsINC code: MMs00482223

Type: Neutral
Formula: C₈H₁₆N₂O₃

SMILES:

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

InChI:

InChI=1/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2306 kcal/mol

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

Topological Properties
Globularity: 0.0818845	Sterimol/B1: 2.74322	Sterimol/B2: 3.10115	Sterimol/B3: 3.552
Sterimol/B4: 5.12251	Sterimol/L: 11.0672

Surface and Volume Properties
Accessible surface: 388.708	Positive charged surface: 268.79	Negative charged surface: 119.918	Volume: 183.5
Hydrophobic surface: 169.057	Hydrophilic surface: 219.651

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.