MMsINC Database Search


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MMsINC code: MMs03079099

Type: Neutral
Formula: C₅H₉NO₃

SMILES:

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

InChI:

InChI=1/C5H9NO3/c6-4(3-7)1-2-5(8)9/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)=14.799 kcal/mol

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

Topological Properties
Globularity: 0.111482	Sterimol/B1: 2.57412	Sterimol/B2: 2.76281	Sterimol/B3: 3.08428
Sterimol/B4: 3.95888	Sterimol/L: 10.8488

Surface and Volume Properties
Accessible surface: 302.32	Positive charged surface: 200.221	Negative charged surface: 102.099	Volume: 121.75
Hydrophobic surface: 96.4275	Hydrophilic surface: 205.8925

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.