MMsINC Database Search


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MMsINC code: MMs02671247

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O(CC(=O)NC1CCCCC1C)c1ccccc1

InChI:

InChI=1/C15H21NO2/c1-12-7-5-6-10-14(12)16-15(17)11-18-13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3,(H,16,17)/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.051 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.28074	SlogP: 2.7603	Reactive groups: 0

Topological Properties
Globularity: 0.0999721	Sterimol/B1: 2.21735	Sterimol/B2: 2.56357	Sterimol/B3: 5.05893
Sterimol/B4: 6.21805	Sterimol/L: 15.2249

Surface and Volume Properties
Accessible surface: 503.122	Positive charged surface: 336.654	Negative charged surface: 166.468	Volume: 256.125
Hydrophobic surface: 443.774	Hydrophilic surface: 59.348

Pharmacophoric Properties
Hydrogen bond donors: 1	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.