MMsINC Database Search


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MMsINC code: MMs03098830

Type: Neutral
Formula: C₅H₉NO₂

SMILES:

OC(=O)C1CC1CN

InChI:

InChI=1/C5H9NO2/c6-2-3-1-4(3)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)=6.26542 kcal/mol

Physical Properties
Molecular Weight: 115.132 g/mol	logS: 0.53884	SlogP: -0.3342	Reactive groups: 0

Topological Properties
Globularity: 0.149629	Sterimol/B1: 2.15556	Sterimol/B2: 2.96163	Sterimol/B3: 3.12805
Sterimol/B4: 4.09436	Sterimol/L: 10.3828

Surface and Volume Properties
Accessible surface: 298.503	Positive charged surface: 207.989	Negative charged surface: 90.5139	Volume: 116.375
Hydrophobic surface: 107.455	Hydrophilic surface: 191.048

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.