MMsINC Database Search


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MMsINC code: MMs03209952

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O(C(=O)C(C)=C)CCc1ccc(N)cc1

InChI:

InChI=1/C12H15NO2/c1-9(2)12(14)15-8-7-10-3-5-11(13)6-4-10/h3-6H,1,7-8,13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7918 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.06214	SlogP: 1.93057	Reactive groups: 0

Topological Properties
Globularity: 0.068335	Sterimol/B1: 2.09029	Sterimol/B2: 3.59646	Sterimol/B3: 3.66965
Sterimol/B4: 4.92733	Sterimol/L: 15.4853

Surface and Volume Properties
Accessible surface: 460.328	Positive charged surface: 289.105	Negative charged surface: 171.223	Volume: 215.125
Hydrophobic surface: 324.172	Hydrophilic surface: 136.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.