MMsINC Database Search


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MMsINC code: MMs03475146

Type: Neutral
Formula: C₆H₁₃NO₃

SMILES:

O(CC)C(=O)NCCOC

InChI:

InChI=1/C6H13NO3/c1-3-10-6(8)7-4-5-9-2/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)=-3.62742 kcal/mol

Physical Properties
Molecular Weight: 147.174 g/mol	logS: -0.30978	SlogP: 0.3789	Reactive groups: 0

Topological Properties
Globularity: 0.0391884	Sterimol/B1: 2.55505	Sterimol/B2: 2.7365	Sterimol/B3: 2.83577
Sterimol/B4: 4.52955	Sterimol/L: 13.3397

Surface and Volume Properties
Accessible surface: 372.075	Positive charged surface: 309.518	Negative charged surface: 62.5566	Volume: 150.125
Hydrophobic surface: 277.094	Hydrophilic surface: 94.981

Pharmacophoric Properties
Hydrogen bond donors: 1	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.