MMsINC Database Search


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MMsINC code: MMs02194236

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

Oc1cc(ccc1)\C=N\CC(O)c1ccccc1

InChI:

InChI=1/C15H15NO2/c17-14-8-4-5-12(9-14)10-16-11-15(18)13-6-2-1-3-7-13/h1-10,15,17-18H,11H2/b16-10+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6675 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -2.68917	SlogP: 2.6402	Reactive groups: 0

Topological Properties
Globularity: 0.0275887	Sterimol/B1: 2.81172	Sterimol/B2: 2.94819	Sterimol/B3: 3.36727
Sterimol/B4: 4.56166	Sterimol/L: 16.2936

Surface and Volume Properties
Accessible surface: 492.995	Positive charged surface: 294.884	Negative charged surface: 198.111	Volume: 246
Hydrophobic surface: 385.798	Hydrophilic surface: 107.197

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.