MMsINC Database Search


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MMsINC code: MMs03609416

Type: Neutral
Formula: C₄H₉NO₂

SMILES:

[OH+]=C(OC)C([NH-])C

InChI:

InChI=1/C4H8NO2/c1-3(5)4(6)7-2/h3,5H,1-2H3/q-1/p+1/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6677 kcal/mol

Physical Properties
Molecular Weight: 103.121 g/mol	logS: 0.02985	SlogP: -0.5736	Reactive groups: 0

Topological Properties
Globularity: 0.125187	Sterimol/B1: 2.40789	Sterimol/B2: 2.50865	Sterimol/B3: 3.44387
Sterimol/B4: 4.36601	Sterimol/L: 8.98869

Surface and Volume Properties
Accessible surface: 280.164	Positive charged surface: 211.78	Negative charged surface: 68.3841	Volume: 105.875
Hydrophobic surface: 169.705	Hydrophilic surface: 110.459

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 1
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.