MMsINC Database Search


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MMsINC code: MMs01933418

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

OC(C#CC(O)(C)C)(C)c1ccncc1

InChI:

InChI=1/C12H15NO2/c1-11(2,14)6-7-12(3,15)10-4-8-13-9-5-10/h4-5,8-9,14-15H,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2938 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.60509	SlogP: 1.37491	Reactive groups: 0

Topological Properties
Globularity: 0.223602	Sterimol/B1: 3.37485	Sterimol/B2: 4.09406	Sterimol/B3: 4.10373
Sterimol/B4: 4.24563	Sterimol/L: 12.1377

Surface and Volume Properties
Accessible surface: 448.581	Positive charged surface: 310.081	Negative charged surface: 138.5	Volume: 214
Hydrophobic surface: 292.898	Hydrophilic surface: 155.683

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.