MMsINC Database Search


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MMsINC code: MMs02248666

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

OCC1CCCCC1C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C15H21NO2/c1-11-6-8-13(9-7-11)16-15(18)14-5-3-2-4-12(14)10-17/h6-9,12,14,17H,2-5,10H2,1H3,(H,16,18)/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9849 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.27398	SlogP: 2.73222	Reactive groups: 0

Topological Properties
Globularity: 0.0757144	Sterimol/B1: 2.98015	Sterimol/B2: 4.05151	Sterimol/B3: 4.68041
Sterimol/B4: 4.99739	Sterimol/L: 15.0803

Surface and Volume Properties
Accessible surface: 497.297	Positive charged surface: 352.522	Negative charged surface: 144.776	Volume: 256.875
Hydrophobic surface: 423.997	Hydrophilic surface: 73.3

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.