MMsINC Database Search


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MMsINC code: MMs02813779

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3115 kcal/mol

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

Topological Properties
Globularity: 0.149614	Sterimol/B1: 2.62376	Sterimol/B2: 3.21191	Sterimol/B3: 3.30886
Sterimol/B4: 3.65325	Sterimol/L: 10.098

Surface and Volume Properties
Accessible surface: 306.278	Positive charged surface: 194.849	Negative charged surface: 111.429	Volume: 122.625
Hydrophobic surface: 97.7089	Hydrophilic surface: 208.5691

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

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Ions/Tautomers related molecules: no related molecules available.