MMsINC Database Search


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MMsINC code: MMs02336803

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

OC1CCCCCCC1NC(=O)c1ccccc1

InChI:

InChI=1/C15H21NO2/c17-14-11-7-2-1-6-10-13(14)16-15(18)12-8-4-3-5-9-12/h3-5,8-9,13-14,17H,1-2,6-7,10-11H2,(H,16,18)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.729 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.31483	SlogP: 2.5001	Reactive groups: 0

Topological Properties
Globularity: 0.126432	Sterimol/B1: 3.34076	Sterimol/B2: 4.00931	Sterimol/B3: 4.12583
Sterimol/B4: 4.85797	Sterimol/L: 14.3672

Surface and Volume Properties
Accessible surface: 476.222	Positive charged surface: 309.775	Negative charged surface: 166.447	Volume: 254.375
Hydrophobic surface: 409.786	Hydrophilic surface: 66.436

Pharmacophoric Properties
Hydrogen bond donors: 2	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.