MMsINC Database Search


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MMsINC code: MMs03022294

Type: Neutral
Formula: C₁₂H₂₅NO₃

SMILES:

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

InChI:

InChI=1/C12H25NO3/c1-6-10(4)12(5,7-14)8-16-11(15)13-9(2)3/h9-10,14H,6-8H2,1-5H3,(H,13,15)/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.915 kcal/mol

Physical Properties
Molecular Weight: 231.336 g/mol	logS: -2.44278	SlogP: 2.1657	Reactive groups: 0

Topological Properties
Globularity: 0.091229	Sterimol/B1: 2.86031	Sterimol/B2: 3.78715	Sterimol/B3: 4.21951
Sterimol/B4: 4.5647	Sterimol/L: 15.6479

Surface and Volume Properties
Accessible surface: 499.268	Positive charged surface: 365.334	Negative charged surface: 133.935	Volume: 249.375
Hydrophobic surface: 306.286	Hydrophilic surface: 192.982

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.