MMsINC Database Search


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MMsINC code: MMs00449310

Type: Neutral
Formula: C₈H₁₆N₂O₃

SMILES:

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

InChI:

InChI=1/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5659 kcal/mol

Physical Properties
Molecular Weight: 188.227 g/mol	logS: -1.00973	SlogP: -0.4394	Reactive groups: 0

Topological Properties
Globularity: 0.164862	Sterimol/B1: 1.98257	Sterimol/B2: 2.81828	Sterimol/B3: 4.77543
Sterimol/B4: 6.64578	Sterimol/L: 11.7885

Surface and Volume Properties
Accessible surface: 409.513	Positive charged surface: 287.292	Negative charged surface: 122.221	Volume: 185
Hydrophobic surface: 178.907	Hydrophilic surface: 230.606

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