MMsINC Database Search


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MMsINC code: MMs00605360

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O(C(C)C)c1cc(ccc1)C(=O)NC1CCCC1

InChI:

InChI=1/C15H21NO2/c1-11(2)18-14-9-5-6-12(10-14)15(17)16-13-7-3-4-8-13/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0072 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.19173	SlogP: 3.1462	Reactive groups: 0

Topological Properties
Globularity: 0.0460523	Sterimol/B1: 2.33662	Sterimol/B2: 2.73293	Sterimol/B3: 4.08964
Sterimol/B4: 5.69102	Sterimol/L: 16.3903

Surface and Volume Properties
Accessible surface: 519.895	Positive charged surface: 352.751	Negative charged surface: 167.145	Volume: 260.125
Hydrophobic surface: 438.382	Hydrophilic surface: 81.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.