MMsINC Database Search


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MMsINC code: MMs02811640

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)N1CCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7011 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -2.75853	SlogP: 2.9574	Reactive groups: 0

Topological Properties
Globularity: 0.0370905	Sterimol/B1: 2.24465	Sterimol/B2: 2.54349	Sterimol/B3: 4.44049
Sterimol/B4: 5.30403	Sterimol/L: 16.8182

Surface and Volume Properties
Accessible surface: 505.694	Positive charged surface: 360.769	Negative charged surface: 144.925	Volume: 260.875
Hydrophobic surface: 425.468	Hydrophilic surface: 80.226

Pharmacophoric Properties
Hydrogen bond donors: 0	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.