MMsINC Database Search


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MMsINC code: MMs00025810

Type: Neutral
Formula: C₁₁H₂₃NO₃

SMILES:

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

InChI:

InChI=1/C11H23NO3/c1-6-8(2)9(7-13)12-10(14)15-11(3,4)5/h8-9,13H,6-7H2,1-5H3,(H,12,14)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7594 kcal/mol

Physical Properties
Molecular Weight: 217.309 g/mol	logS: -1.86499	SlogP: 1.9181	Reactive groups: 0

Topological Properties
Globularity: 0.0828703	Sterimol/B1: 3.28839	Sterimol/B2: 3.34928	Sterimol/B3: 3.4
Sterimol/B4: 5.06952	Sterimol/L: 14.3912

Surface and Volume Properties
Accessible surface: 468.579	Positive charged surface: 344.714	Negative charged surface: 123.865	Volume: 232.375
Hydrophobic surface: 297.555	Hydrophilic surface: 171.024

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.