MMsINC Database Search


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MMsINC code: MMs01985597

Type: Neutral
Formula: C₁₅H₂₃NO₂

SMILES:

O(CCCC(=O)NC(C)C)c1ccc(cc1)CC

InChI:

InChI=1/C15H23NO2/c1-4-13-7-9-14(10-8-13)18-11-5-6-15(17)16-12(2)3/h7-10,12H,4-6,11H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4011 kcal/mol

Physical Properties
Molecular Weight: 249.354 g/mol	logS: -3.33508	SlogP: 2.93257	Reactive groups: 0

Topological Properties
Globularity: 0.0244451	Sterimol/B1: 2.2993	Sterimol/B2: 2.40286	Sterimol/B3: 3.94535
Sterimol/B4: 5.08976	Sterimol/L: 19.1541

Surface and Volume Properties
Accessible surface: 558.696	Positive charged surface: 390.246	Negative charged surface: 168.449	Volume: 272.75
Hydrophobic surface: 446.505	Hydrophilic surface: 112.191

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.