MMsINC Database Search


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MMsINC code: MMs03028569

Type: Neutral
Formula: C₆H₁₁NO₂

SMILES:

O1C(=O)C(N)CC1(C)C

InChI:

InChI=1/C6H11NO2/c1-6(2)3-4(7)5(8)9-6/h4H,3,7H2,1-2H3/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5448 kcal/mol

Physical Properties
Molecular Weight: 129.159 g/mol	logS: -0.6951	SlogP: 0.0392	Reactive groups: 0

Topological Properties
Globularity: 0.267574	Sterimol/B1: 2.15558	Sterimol/B2: 2.59954	Sterimol/B3: 3.84455
Sterimol/B4: 5.20659	Sterimol/L: 8.65858

Surface and Volume Properties
Accessible surface: 308.331	Positive charged surface: 203.427	Negative charged surface: 104.904	Volume: 128.875
Hydrophobic surface: 149.15	Hydrophilic surface: 159.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.