MMsINC Database Search


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MMsINC code: MMs02291308

Type: Neutral
Formula: C₅H₁₁NO₂

SMILES:

O(C(C)C)C(=O)NC

InChI:

InChI=1/C5H11NO2/c1-4(2)8-5(7)6-3/h4H,1-3H3,(H,6,7)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.455 kcal/mol

Physical Properties
Molecular Weight: 117.148 g/mol	logS: -0.49435	SlogP: 0.7508	Reactive groups: 0

Topological Properties
Globularity: 0.0892844	Sterimol/B1: 2.43966	Sterimol/B2: 2.77356	Sterimol/B3: 2.92271
Sterimol/B4: 4.62258	Sterimol/L: 10.6028

Surface and Volume Properties
Accessible surface: 316.315	Positive charged surface: 244.813	Negative charged surface: 71.502	Volume: 122.625
Hydrophobic surface: 206.059	Hydrophilic surface: 110.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.