MMsINC Database Search


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MMsINC code: MMs02304503

Type: Neutral
Formula: C₆H₁₃NO₂

SMILES:

O(CC)C(=O)NCCC

InChI:

InChI=1/C6H13NO2/c1-3-5-7-6(8)9-4-2/h3-5H2,1-2H3,(H,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.3851 kcal/mol

Physical Properties
Molecular Weight: 131.175 g/mol	logS: -0.69612	SlogP: 1.1425	Reactive groups: 0

Topological Properties
Globularity: 0.034488	Sterimol/B1: 2.3751	Sterimol/B2: 2.37567	Sterimol/B3: 2.86641
Sterimol/B4: 3.16992	Sterimol/L: 13.2281

Surface and Volume Properties
Accessible surface: 351.871	Positive charged surface: 267.165	Negative charged surface: 84.706	Volume: 142
Hydrophobic surface: 239.05	Hydrophilic surface: 112.821

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