MMsINC Database Search


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MMsINC code: MMs02248665

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6671 kcal/mol

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

Topological Properties
Globularity: 0.0680888	Sterimol/B1: 3.00885	Sterimol/B2: 3.66373	Sterimol/B3: 4.63994
Sterimol/B4: 4.97646	Sterimol/L: 15.2638

Surface and Volume Properties
Accessible surface: 504.951	Positive charged surface: 353.705	Negative charged surface: 151.246	Volume: 258
Hydrophobic surface: 432.333	Hydrophilic surface: 72.618

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.