MMsINC Database Search


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MMsINC code: MMs03078699

Type: Neutral
Formula: C₅H₉NO₃

SMILES:

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

InChI:

InChI=1/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6811 kcal/mol

Physical Properties
Molecular Weight: 131.131 g/mol	logS: 0.50163	SlogP: -0.6226	Reactive groups: 1

Topological Properties
Globularity: 0.116836	Sterimol/B1: 2.69801	Sterimol/B2: 2.96625	Sterimol/B3: 3.03954
Sterimol/B4: 4.04222	Sterimol/L: 9.8117

Surface and Volume Properties
Accessible surface: 308.468	Positive charged surface: 200.246	Negative charged surface: 108.223	Volume: 121.125
Hydrophobic surface: 130.924	Hydrophilic surface: 177.544

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.