MMsINC Database Search


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MMsINC code: MMs02855660

Type: Neutral
Formula: C₅H₁₁NO₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9562 kcal/mol

Physical Properties
Molecular Weight: 133.147 g/mol	logS: 0.39582	SlogP: -0.8308	Reactive groups: 0

Topological Properties
Globularity: 0.143554	Sterimol/B1: 2.5327	Sterimol/B2: 3.26837	Sterimol/B3: 3.28253
Sterimol/B4: 4.00913	Sterimol/L: 9.89917

Surface and Volume Properties
Accessible surface: 310.025	Positive charged surface: 215.876	Negative charged surface: 94.1489	Volume: 126.75
Hydrophobic surface: 113.428	Hydrophilic surface: 196.597

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.