MMsINC Database Search


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MMsINC code: MMs00085722

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

[O-]c1ccc[nH+]c1-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C15H17NO/c1-15(2,3)12-8-6-11(7-9-12)14-13(17)5-4-10-16-14/h4-10,17H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8216 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -4.41561	SlogP: 3.609	Reactive groups: 0

Topological Properties
Globularity: 0.0673664	Sterimol/B1: 2.43311	Sterimol/B2: 2.50444	Sterimol/B3: 4.41065
Sterimol/B4: 5.50446	Sterimol/L: 14.1361

Surface and Volume Properties
Accessible surface: 460.211	Positive charged surface: 282.2	Negative charged surface: 174.674	Volume: 239.5
Hydrophobic surface: 335.724	Hydrophilic surface: 124.487

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