MMsINC Database Search


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MMsINC code: MMs02334577

Type: Neutral
Formula: C₅H₁₁NO₂

SMILES:

OC(=O)CCC(N)C

InChI:

InChI=1/C5H11NO2/c1-4(6)2-3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.68763 kcal/mol

Physical Properties
Molecular Weight: 117.148 g/mol	logS: 0.31136	SlogP: 0.1984	Reactive groups: 0

Topological Properties
Globularity: 0.0877576	Sterimol/B1: 2.37861	Sterimol/B2: 2.66886	Sterimol/B3: 2.81391
Sterimol/B4: 4.17801	Sterimol/L: 10.6535

Surface and Volume Properties
Accessible surface: 303.473	Positive charged surface: 214.915	Negative charged surface: 88.5585	Volume: 120
Hydrophobic surface: 131.59	Hydrophilic surface: 171.883

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.