MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00482693

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2411 kcal/mol

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

Topological Properties
Globularity: 0.12124	Sterimol/B1: 2.6178	Sterimol/B2: 2.774	Sterimol/B3: 3.19624
Sterimol/B4: 4.18451	Sterimol/L: 10.2559

Surface and Volume Properties
Accessible surface: 292.254	Positive charged surface: 157.396	Negative charged surface: 134.858	Volume: 110
Hydrophobic surface: 132.625	Hydrophilic surface: 159.629

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.