MMsINC Database Search


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MMsINC code: MMs02663039

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O(C(=O)c1cc(C)c(cc1)C)c1ncc(cc1)C

InChI:

InChI=1/C15H15NO2/c1-10-4-7-14(16-9-10)18-15(17)13-6-5-11(2)12(3)8-13/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0551 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.66037	SlogP: 3.22606	Reactive groups: 0

Topological Properties
Globularity: 0.00776685	Sterimol/B1: 2.51226	Sterimol/B2: 2.51542	Sterimol/B3: 3.60864
Sterimol/B4: 4.7331	Sterimol/L: 16.0233

Surface and Volume Properties
Accessible surface: 491.545	Positive charged surface: 305.524	Negative charged surface: 186.021	Volume: 247.625
Hydrophobic surface: 442.613	Hydrophilic surface: 48.932

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.