MMsINC Database Search


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MMsINC code: MMs00050090

Type: Neutral
Formula: C₅H₁₀N₂O₃

SMILES:

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

InChI:

InChI=1/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8444 kcal/mol

Physical Properties
Molecular Weight: 146.146 g/mol	logS: 0.22248	SlogP: -1.4656	Reactive groups: 0

Topological Properties
Globularity: 0.0617955	Sterimol/B1: 2.18832	Sterimol/B2: 2.52434	Sterimol/B3: 3.43463
Sterimol/B4: 4.78669	Sterimol/L: 11.4229

Surface and Volume Properties
Accessible surface: 333.134	Positive charged surface: 222.573	Negative charged surface: 110.562	Volume: 132.625
Hydrophobic surface: 105.166	Hydrophilic surface: 227.968

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.