MMsINC Database Search


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MMsINC code: MMs00653999

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

o1cccc1C(=O)NC(C)c1cc(C)c(cc1)C

InChI:

InChI=1/C15H17NO2/c1-10-6-7-13(9-11(10)2)12(3)16-15(17)14-5-4-8-18-14/h4-9,12H,1-3H3,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5768 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -4.32553	SlogP: 3.48294	Reactive groups: 0

Topological Properties
Globularity: 0.0816195	Sterimol/B1: 2.72651	Sterimol/B2: 3.87314	Sterimol/B3: 3.89644
Sterimol/B4: 5.92765	Sterimol/L: 15.2525

Surface and Volume Properties
Accessible surface: 498.324	Positive charged surface: 277.388	Negative charged surface: 220.936	Volume: 249.75
Hydrophobic surface: 432.683	Hydrophilic surface: 65.641

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

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.