MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02185516

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O=C(\C=C/c1ccc(NC(=O)C)cc1)c1ccccc1

InChI:

InChI=1/C17H15NO2/c1-13(19)18-16-10-7-14(8-11-16)9-12-17(20)15-5-3-2-4-6-15/h2-12H,1H3,(H,18,19)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.465 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -4.17296	SlogP: 3.5411	Reactive groups: 1

Topological Properties
Globularity: 0.0265523	Sterimol/B1: 2.65972	Sterimol/B2: 3.16198	Sterimol/B3: 3.41881
Sterimol/B4: 6.19137	Sterimol/L: 17.0174

Surface and Volume Properties
Accessible surface: 513.357	Positive charged surface: 293.01	Negative charged surface: 220.347	Volume: 263.625
Hydrophobic surface: 445.785	Hydrophilic surface: 67.572

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.