MMsINC Database Search


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MMsINC code: MMs03022293

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8121 kcal/mol

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

Topological Properties
Globularity: 0.102113	Sterimol/B1: 2.50443	Sterimol/B2: 3.06851	Sterimol/B3: 4.25251
Sterimol/B4: 6.34314	Sterimol/L: 14.5632

Surface and Volume Properties
Accessible surface: 493.199	Positive charged surface: 361.933	Negative charged surface: 131.266	Volume: 249.125
Hydrophobic surface: 304.945	Hydrophilic surface: 188.254

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.