MMsINC Database Search


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MMsINC code: MMs00013893

Type: Neutral
Formula: C₅H₁₁NO₃

SMILES:

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

InChI:

InChI=1/C5H11NO3/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7392 kcal/mol

Physical Properties
Molecular Weight: 133.147 g/mol	logS: 0.27038	SlogP: -0.8308	Reactive groups: 0

Topological Properties
Globularity: 0.301698	Sterimol/B1: 2.16544	Sterimol/B2: 2.86635	Sterimol/B3: 3.61614
Sterimol/B4: 5.79815	Sterimol/L: 8.89854

Surface and Volume Properties
Accessible surface: 298.685	Positive charged surface: 198.22	Negative charged surface: 100.465	Volume: 126
Hydrophobic surface: 96.8904	Hydrophilic surface: 201.7946

Pharmacophoric Properties
Hydrogen bond donors: 4	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.