MMsINC Database Search


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

MMsINC code: MMs03091505

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

Oc1ccc(cc1)\C=C\C(=O)c1ccc(N)cc1

InChI:

InChI=1/C15H13NO2/c16-13-6-4-12(5-7-13)15(18)10-3-11-1-8-14(17)9-2-11/h1-10,17H,16H2/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3809 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.32244	SlogP: 2.8705	Reactive groups: 1

Topological Properties
Globularity: 0.00129347	Sterimol/B1: 2.15486	Sterimol/B2: 2.18657	Sterimol/B3: 3.14264
Sterimol/B4: 5.34496	Sterimol/L: 16.0797

Surface and Volume Properties
Accessible surface: 476.286	Positive charged surface: 255.623	Negative charged surface: 220.662	Volume: 236.5
Hydrophobic surface: 330.363	Hydrophilic surface: 145.923

Pharmacophoric Properties
Hydrogen bond donors: 2	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.