MMsINC Database Search


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MMsINC code: MMs00011563

Type: Neutral
Formula: C₄H₉NO₂

SMILES:

OC(=O)CC(N)C

InChI:

InChI=1/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.72273 kcal/mol

Physical Properties
Molecular Weight: 103.121 g/mol	logS: 0.51313	SlogP: -0.1917	Reactive groups: 0

Topological Properties
Globularity: 0.114489	Sterimol/B1: 2.57177	Sterimol/B2: 2.76322	Sterimol/B3: 2.80474
Sterimol/B4: 4.01294	Sterimol/L: 9.38334

Surface and Volume Properties
Accessible surface: 274.424	Positive charged surface: 191.976	Negative charged surface: 82.4481	Volume: 101.625
Hydrophobic surface: 109.5	Hydrophilic surface: 164.924

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.