MMsINC Database Search


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MMsINC code: MMs00018425

Type: Neutral
Formula: C₃H₇NO₂

SMILES:

OC(=O)C(N)C

InChI:

InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0297 kcal/mol

Physical Properties
Molecular Weight: 89.094 g/mol	logS: 0.39505	SlogP: -0.5818	Reactive groups: 0

Topological Properties
Globularity: 0.167052	Sterimol/B1: 2.23442	Sterimol/B2: 2.5719	Sterimol/B3: 3.08416
Sterimol/B4: 4.63366	Sterimol/L: 7.78302

Surface and Volume Properties
Accessible surface: 246.991	Positive charged surface: 167.554	Negative charged surface: 79.4372	Volume: 87
Hydrophobic surface: 73.7258	Hydrophilic surface: 173.2652

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.