MMsINC Database Search


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MMsINC code: MMs00794000

Type: Neutral
Formula: C₁₅H₂₃NO₂

SMILES:

O(CCC(=O)NC(CCc1ccccc1)C)CC

InChI:

InChI=1/C15H23NO2/c1-3-18-12-11-15(17)16-13(2)9-10-14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6873 kcal/mol

Physical Properties
Molecular Weight: 249.354 g/mol	logS: -2.47323	SlogP: 2.55047	Reactive groups: 0

Topological Properties
Globularity: 0.0466136	Sterimol/B1: 2.71345	Sterimol/B2: 3.21334	Sterimol/B3: 3.51488
Sterimol/B4: 6.9119	Sterimol/L: 18.2252

Surface and Volume Properties
Accessible surface: 556.592	Positive charged surface: 389.698	Negative charged surface: 166.894	Volume: 271.5
Hydrophobic surface: 472.952	Hydrophilic surface: 83.64

Pharmacophoric Properties
Hydrogen bond donors: 1	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.