MMsINC Database Search


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MMsINC code: MMs00011789

Type: Neutral
Formula: C₄H₉NO₃

SMILES:

OC(=O)C(N)CCO

InChI:

InChI=1/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3266 kcal/mol

Physical Properties
Molecular Weight: 119.12 g/mol	logS: 0.72303	SlogP: -1.2193	Reactive groups: 0

Topological Properties
Globularity: 0.132637	Sterimol/B1: 2.54947	Sterimol/B2: 2.69675	Sterimol/B3: 3.28998
Sterimol/B4: 4.19769	Sterimol/L: 9.70534

Surface and Volume Properties
Accessible surface: 293.074	Positive charged surface: 208.392	Negative charged surface: 84.6817	Volume: 108.875
Hydrophobic surface: 92.213	Hydrophilic surface: 200.861

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.