MMsINC Database Search


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MMsINC code: MMs02147676

Type: Neutral
Formula: C₅H₁₁NO₂

SMILES:

OC(=O)C(N)C(C)C

InChI:

InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1767 kcal/mol

Physical Properties
Molecular Weight: 117.148 g/mol	logS: -0.00849	SlogP: 0.0543	Reactive groups: 0

Topological Properties
Globularity: 0.189497	Sterimol/B1: 2.16678	Sterimol/B2: 2.81697	Sterimol/B3: 3.07557
Sterimol/B4: 5.79905	Sterimol/L: 8.84544

Surface and Volume Properties
Accessible surface: 290.465	Positive charged surface: 195.025	Negative charged surface: 95.4396	Volume: 119.5
Hydrophobic surface: 115.704	Hydrophilic surface: 174.761

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.