MMsINC Database Search


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MMsINC code: MMs03400344

Type: Neutral
Formula: C₁₂H₂₅NO₃

SMILES:

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

InChI:

InChI=1/C12H25NO3/c1-4-6-8-13-11(15)16-10-12(3,9-14)7-5-2/h14H,4-10H2,1-3H3,(H,13,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.16779 kcal/mol

Physical Properties
Molecular Weight: 231.336 g/mol	logS: -2.31734	SlogP: 2.3114	Reactive groups: 0

Topological Properties
Globularity: 0.0511991	Sterimol/B1: 3.37004	Sterimol/B2: 3.38692	Sterimol/B3: 3.66979
Sterimol/B4: 3.78153	Sterimol/L: 18.2415

Surface and Volume Properties
Accessible surface: 520.665	Positive charged surface: 409.451	Negative charged surface: 111.214	Volume: 253
Hydrophobic surface: 360.293	Hydrophilic surface: 160.372

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.