MMsINC Database Search


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MMsINC code: MMs02616929

Type: Neutral
Formula: C₅H₉NO₂

SMILES:

OC(=O)C(N)C1CC1

InChI:

InChI=1/C5H9NO2/c6-4(5(7)8)3-1-2-3/h3-4H,1-2,6H2,(H,7,8)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8414 kcal/mol

Physical Properties
Molecular Weight: 115.132 g/mol	logS: 0.09355	SlogP: -0.1917	Reactive groups: 0

Topological Properties
Globularity: 0.238046	Sterimol/B1: 2.52013	Sterimol/B2: 2.61181	Sterimol/B3: 3.73574
Sterimol/B4: 4.30614	Sterimol/L: 8.76835

Surface and Volume Properties
Accessible surface: 288.071	Positive charged surface: 178.413	Negative charged surface: 109.658	Volume: 112.875
Hydrophobic surface: 107.28	Hydrophilic surface: 180.791

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.