MMsINC Database Search


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MMsINC code: MMs00482388

Type: Neutral
Formula: C₅H₇NO₂

SMILES:

OC(=O)C(N)CC#C

InChI:

InChI=1/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7047 kcal/mol

Physical Properties
Molecular Weight: 113.116 g/mol	logS: -0.07831	SlogP: -0.578392	Reactive groups: 0

Topological Properties
Globularity: 0.130506	Sterimol/B1: 2.68484	Sterimol/B2: 2.88004	Sterimol/B3: 3.24904
Sterimol/B4: 3.96375	Sterimol/L: 10.194

Surface and Volume Properties
Accessible surface: 298.751	Positive charged surface: 164.259	Negative charged surface: 134.492	Volume: 112.125
Hydrophobic surface: 135.684	Hydrophilic surface: 163.067

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.