MMsINC Database Search


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MMsINC code: MMs02405751

Type: Neutral
Formula: C₄H₇NO₂

SMILES:

O1C(CNC1=O)C

InChI:

InChI=1/C4H7NO2/c1-3-2-5-4(6)7-3/h3H,2H2,1H3,(H,5,6)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.469464 kcal/mol

Physical Properties
Molecular Weight: 101.105 g/mol	logS: -0.31598	SlogP: 0.1147	Reactive groups: 0

Topological Properties
Globularity: 0.203021	Sterimol/B1: 2.50931	Sterimol/B2: 3.20046	Sterimol/B3: 3.42068
Sterimol/B4: 3.53149	Sterimol/L: 8.02034

Surface and Volume Properties
Accessible surface: 255.73	Positive charged surface: 177.992	Negative charged surface: 77.7379	Volume: 95
Hydrophobic surface: 123.185	Hydrophilic surface: 132.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.