MMsINC Database Search


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MMsINC code: MMs02880146

Type: Neutral
Formula: C₁₅H₂₃NO₂

SMILES:

O(C(CCCCCC)C)C(=O)Nc1ccccc1

InChI:

InChI=1/C15H23NO2/c1-3-4-5-7-10-13(2)18-15(17)16-14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6941 kcal/mol

Physical Properties
Molecular Weight: 249.354 g/mol	logS: -4.58086	SlogP: 4.594	Reactive groups: 0

Topological Properties
Globularity: 0.0372268	Sterimol/B1: 2.56105	Sterimol/B2: 2.65389	Sterimol/B3: 3.41812
Sterimol/B4: 7.99781	Sterimol/L: 17.3018

Surface and Volume Properties
Accessible surface: 554.848	Positive charged surface: 389.538	Negative charged surface: 165.31	Volume: 271.5
Hydrophobic surface: 462.653	Hydrophilic surface: 92.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.