MMsINC Database Search


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MMsINC code: MMs03503789

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.480941 kcal/mol

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

Topological Properties
Globularity: 0.203008	Sterimol/B1: 2.5098	Sterimol/B2: 3.19986	Sterimol/B3: 3.42087
Sterimol/B4: 3.53168	Sterimol/L: 8.02155

Surface and Volume Properties
Accessible surface: 259.767	Positive charged surface: 182.694	Negative charged surface: 77.0727	Volume: 95
Hydrophobic surface: 125.973	Hydrophilic surface: 133.794

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.