MMsINC Database Search


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MMsINC code: MMs03519790

Type: Neutral
Formula: C₅H₉NO₂

SMILES:

O1C(C)C(NC1=O)C

InChI:

InChI=1/C5H9NO2/c1-3-4(2)8-5(7)6-3/h3-4H,1-2H3,(H,6,7)/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.74646 kcal/mol

Physical Properties
Molecular Weight: 115.132 g/mol	logS: -0.64319	SlogP: 0.5032	Reactive groups: 0

Topological Properties
Globularity: 0.252814	Sterimol/B1: 2.41799	Sterimol/B2: 2.68513	Sterimol/B3: 3.08895
Sterimol/B4: 6.15577	Sterimol/L: 8.09655

Surface and Volume Properties
Accessible surface: 283.005	Positive charged surface: 187.248	Negative charged surface: 95.757	Volume: 112.375
Hydrophobic surface: 136.864	Hydrophilic surface: 146.141

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