MMsINC Database Search


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MMsINC code: MMs02258745

Type: Neutral
Formula: C₅H₉NO₂

SMILES:

OC(=O)C1CCC1N

InChI:

InChI=1/C5H9NO2/c6-4-2-1-3(4)5(7)8/h3-4H,1-2,6H2,(H,7,8)/t3-,4+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3475 kcal/mol

Physical Properties
Molecular Weight: 115.132 g/mol	logS: 0.4134	SlogP: -0.1917	Reactive groups: 0

Topological Properties
Globularity: 0.255561	Sterimol/B1: 2.4446	Sterimol/B2: 2.56946	Sterimol/B3: 3.78058
Sterimol/B4: 4.83021	Sterimol/L: 8.73103

Surface and Volume Properties
Accessible surface: 281.289	Positive charged surface: 91.5885	Negative charged surface: 52.2612	Volume: 109.875
Hydrophobic surface: 139.092	Hydrophilic surface: 142.197

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.