MMsINC Database Search


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MMsINC code: MMs03495251

Type: Neutral
Formula: C₅H₁₁NO₃

SMILES:

OC(=O)C(NCCO)C

InChI:

InChI=1/C5H11NO3/c1-4(5(8)9)6-2-3-7/h4,6-7H,2-3H2,1H3,(H,8,9)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9706 kcal/mol

Physical Properties
Molecular Weight: 133.147 g/mol	logS: 0.52201	SlogP: -0.9586	Reactive groups: 0

Topological Properties
Globularity: 0.127131	Sterimol/B1: 2.19965	Sterimol/B2: 2.60254	Sterimol/B3: 3.51597
Sterimol/B4: 5.09157	Sterimol/L: 10.4213

Surface and Volume Properties
Accessible surface: 326.89	Positive charged surface: 238.629	Negative charged surface: 88.2611	Volume: 128.25
Hydrophobic surface: 148.142	Hydrophilic surface: 178.748

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.