MMsINC Database Search


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

MMsINC code: MMs03079188

Type: Neutral
Formula: C₅H₉NO₃

SMILES:

OC(=O)C(N)CCC=O

InChI:

InChI=1/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3103 kcal/mol

Physical Properties
Molecular Weight: 131.131 g/mol	logS: 0.60602	SlogP: -0.6226	Reactive groups: 1

Topological Properties
Globularity: 0.127225	Sterimol/B1: 2.5601	Sterimol/B2: 3.20112	Sterimol/B3: 3.49351
Sterimol/B4: 3.53861	Sterimol/L: 10.1125

Surface and Volume Properties
Accessible surface: 308.475	Positive charged surface: 202.773	Negative charged surface: 105.702	Volume: 122
Hydrophobic surface: 101.112	Hydrophilic surface: 207.363

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.