MMsINC Database Search


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MMsINC code: MMs02238258

Type: Neutral
Formula: C₅H₉NO₂

SMILES:

OC(=O)C1NC(C1)C

InChI:

InChI=1/C5H9NO2/c1-3-2-4(6-3)5(7)8/h3-4,6H,2H2,1H3,(H,7,8)/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4372 kcal/mol

Physical Properties
Molecular Weight: 115.132 g/mol	logS: -0.03114	SlogP: -0.1786	Reactive groups: 0

Topological Properties
Globularity: 0.15527	Sterimol/B1: 2.60534	Sterimol/B2: 2.96603	Sterimol/B3: 3.37168
Sterimol/B4: 3.74839	Sterimol/L: 9.77799

Surface and Volume Properties
Accessible surface: 289.174	Positive charged surface: 121.348	Negative charged surface: 85.9356	Volume: 112.5
Hydrophobic surface: 137.395	Hydrophilic surface: 151.779

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.