MMsINC Database Search


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MMsINC code: MMs03688271

Type: Neutral
Formula: C₇H₁₅NO₃

SMILES:

OC(CC(NC)C(O)=O)(C)C

InChI:

InChI=1/C7H15NO3/c1-7(2,11)4-5(8-3)6(9)10/h5,8,11H,4H2,1-3H3,(H,9,10)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3875 kcal/mol

Physical Properties
Molecular Weight: 161.201 g/mol	logS: -0.00697	SlogP: -0.18	Reactive groups: 0

Topological Properties
Globularity: 0.226668	Sterimol/B1: 2.54278	Sterimol/B2: 3.63075	Sterimol/B3: 3.93747
Sterimol/B4: 4.72352	Sterimol/L: 9.75629

Surface and Volume Properties
Accessible surface: 360.253	Positive charged surface: 264.062	Negative charged surface: 96.1909	Volume: 162
Hydrophobic surface: 188.919	Hydrophilic surface: 171.334

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.