MMsINC Database Search


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MMsINC code: MMs02863890

Type: Neutral
Formula: C₇H₁₅NO₃

SMILES:

OC(CC(N)(C(O)=O)C)(C)C

InChI:

InChI=1/C7H15NO3/c1-6(2,11)4-7(3,8)5(9)10/h11H,4,8H2,1-3H3,(H,9,10)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5338 kcal/mol

Physical Properties
Molecular Weight: 161.201 g/mol	logS: -0.2586	SlogP: -0.0506	Reactive groups: 0

Topological Properties
Globularity: 0.308561	Sterimol/B1: 2.72385	Sterimol/B2: 3.02802	Sterimol/B3: 4.0695
Sterimol/B4: 4.78568	Sterimol/L: 9.71475

Surface and Volume Properties
Accessible surface: 336.099	Positive charged surface: 229.972	Negative charged surface: 106.128	Volume: 157
Hydrophobic surface: 150.587	Hydrophilic surface: 185.512

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.