MMsINC Database Search


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MMsINC code: MMs03098829

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6081 kcal/mol

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

Topological Properties
Globularity: 0.158095	Sterimol/B1: 2.48472	Sterimol/B2: 2.57285	Sterimol/B3: 3.43808
Sterimol/B4: 4.7747	Sterimol/L: 9.50312

Surface and Volume Properties
Accessible surface: 289.396	Positive charged surface: 204.446	Negative charged surface: 84.9495	Volume: 112
Hydrophobic surface: 111.291	Hydrophilic surface: 178.105

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.