MMsINC Database Search


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MMsINC code: MMs02677348

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O(CC(=O)NC1CC(CCC1)C)c1ccccc1

InChI:

InChI=1/C15H21NO2/c1-12-6-5-7-13(10-12)16-15(17)11-18-14-8-3-2-4-9-14/h2-4,8-9,12-13H,5-7,10-11H2,1H3,(H,16,17)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1542 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.59419	SlogP: 2.7603	Reactive groups: 0

Topological Properties
Globularity: 0.0377976	Sterimol/B1: 2.20704	Sterimol/B2: 2.4219	Sterimol/B3: 3.93105
Sterimol/B4: 5.50621	Sterimol/L: 17.1369

Surface and Volume Properties
Accessible surface: 515.932	Positive charged surface: 354.615	Negative charged surface: 161.317	Volume: 258.875
Hydrophobic surface: 441.853	Hydrophilic surface: 74.079

Pharmacophoric Properties
Hydrogen bond donors: 1	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.