MMsINC Database Search


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

MMsINC code: MMs03216211

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

Oc1ccc(NC(=O)C)cc1C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C17H15NO3/c1-12(19)18-14-8-10-17(21)15(11-14)16(20)9-7-13-5-3-2-4-6-13/h2-11,21H,1H3,(H,18,19)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1952 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.81101	SlogP: 3.2467	Reactive groups: 1

Topological Properties
Globularity: 0.00925945	Sterimol/B1: 2.08102	Sterimol/B2: 2.55006	Sterimol/B3: 2.67229
Sterimol/B4: 9.55176	Sterimol/L: 14.8849

Surface and Volume Properties
Accessible surface: 530.793	Positive charged surface: 295.637	Negative charged surface: 235.157	Volume: 274.375
Hydrophobic surface: 408.979	Hydrophilic surface: 121.814

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