MMsINC Database Search


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MMsINC code: MMs00273486

Type: Neutral
Formula: C₁₆H₂₅NO₃

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)CCCCCC)c1C)CC

InChI:

InChI=1/C16H25NO3/c1-5-7-8-9-10-13(18)14-11(3)15(17-12(14)4)16(19)20-6-2/h17H,5-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.388 kcal/mol

Physical Properties
Molecular Weight: 279.38 g/mol	logS: -3.73874	SlogP: 3.96134	Reactive groups: 0

Topological Properties
Globularity: 0.0348541	Sterimol/B1: 2.89336	Sterimol/B2: 3.88308	Sterimol/B3: 4.33971
Sterimol/B4: 5.45328	Sterimol/L: 20.2573

Surface and Volume Properties
Accessible surface: 600.643	Positive charged surface: 428.152	Negative charged surface: 172.491	Volume: 298.5
Hydrophobic surface: 462.754	Hydrophilic surface: 137.889

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.