MMsINC Database Search


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MMsINC code: MMs03412059

Type: Neutral
Formula: C₁₁H₂₃NO₃

SMILES:

O(CC(CCC)(CO)C)C(=O)NC(C)C

InChI:

InChI=1/C11H23NO3/c1-5-6-11(4,7-13)8-15-10(14)12-9(2)3/h9,13H,5-8H2,1-4H3,(H,12,14)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0012 kcal/mol

Physical Properties
Molecular Weight: 217.309 g/mol	logS: -1.92756	SlogP: 1.9197	Reactive groups: 0

Topological Properties
Globularity: 0.0706494	Sterimol/B1: 2.68975	Sterimol/B2: 3.07463	Sterimol/B3: 4.15801
Sterimol/B4: 4.99848	Sterimol/L: 15.6564

Surface and Volume Properties
Accessible surface: 483.318	Positive charged surface: 367.966	Negative charged surface: 115.351	Volume: 233
Hydrophobic surface: 314.318	Hydrophilic surface: 169

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.