MMsINC Database Search


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MMsINC code: MMs02257789

Type: Neutral
Formula: C₆H₁₂N₂O₃

SMILES:

O(C(=O)CNC(=O)C(N)C)C

InChI:

InChI=1/C6H12N2O3/c1-4(7)6(10)8-3-5(9)11-2/h4H,3,7H2,1-2H3,(H,8,10)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.821 kcal/mol

Physical Properties
Molecular Weight: 160.173 g/mol	logS: -0.18985	SlogP: -1.3772	Reactive groups: 1

Topological Properties
Globularity: 0.0440351	Sterimol/B1: 2.11026	Sterimol/B2: 2.52379	Sterimol/B3: 3.43414
Sterimol/B4: 4.91274	Sterimol/L: 12.964

Surface and Volume Properties
Accessible surface: 366.069	Positive charged surface: 274.738	Negative charged surface: 91.3308	Volume: 153.5
Hydrophobic surface: 195.825	Hydrophilic surface: 170.244

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02257790
NCID-ZINC01605589