MMsINC Database Search


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MMsINC code: MMs02268978

Type: Neutral
Formula: C₆H₁₃NO₂

SMILES:

OCCNC(=O)CCC

InChI:

InChI=1/C6H13NO2/c1-2-3-6(9)7-4-5-8/h8H,2-5H2,1H3,(H,7,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.7743 kcal/mol

Physical Properties
Molecular Weight: 131.175 g/mol	logS: -0.28492	SlogP: -0.105	Reactive groups: 0

Topological Properties
Globularity: 0.0496112	Sterimol/B1: 2.55658	Sterimol/B2: 2.63296	Sterimol/B3: 2.66911
Sterimol/B4: 3.80032	Sterimol/L: 12.1373

Surface and Volume Properties
Accessible surface: 347.235	Positive charged surface: 275.541	Negative charged surface: 71.6946	Volume: 139
Hydrophobic surface: 226.976	Hydrophilic surface: 120.259

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.