MMsINC Database Search


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

MMsINC code: MMs02875529

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(CCC)c1ccc(cc1)-c1ccc(cc1)CON=C=O

InChI:

InChI=1/C17H17NO3/c1-2-11-20-17-9-7-16(8-10-17)15-5-3-14(4-6-15)12-21-18-13-19/h3-10H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7722 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.39775	SlogP: 4.1762	Reactive groups: 1

Topological Properties
Globularity: 0.024363	Sterimol/B1: 2.5589	Sterimol/B2: 3.01752	Sterimol/B3: 4.22473
Sterimol/B4: 5.45103	Sterimol/L: 20.3921

Surface and Volume Properties
Accessible surface: 579.925	Positive charged surface: 339.236	Negative charged surface: 229.036	Volume: 284.375
Hydrophobic surface: 420.659	Hydrophilic surface: 159.266

Pharmacophoric Properties
Hydrogen bond donors: 0	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.