MMsINC Database Search


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

MMsINC code: MMs03681161

Type: Ionized
Formula: C₂₂H₁₆NO₃-

SMILES:

O(CC)c1c2c(cccc2)c(cc1)\C=C(\C#N)/c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C22H17NO3/c1-2-26-21-12-11-17(19-5-3-4-6-20(19)21)13-18(14-23)15-7-9-16(10-8-15)22(24)25/h3-13H,2H2,1H3,(H,24,25)/p-1/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0497 kcal/mol

Physical Properties
Molecular Weight: 342.374 g/mol	logS: -6.50444	SlogP: 3.66618	Reactive groups: 0

Topological Properties
Globularity: 0.220148	Sterimol/B1: 3.41475	Sterimol/B2: 3.88379	Sterimol/B3: 5.01898
Sterimol/B4: 8.49808	Sterimol/L: 13.8414

Surface and Volume Properties
Accessible surface: 605.841	Positive charged surface: 321.032	Negative charged surface: 278.297	Volume: 334.75
Hydrophobic surface: 418.201	Hydrophilic surface: 187.64

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs03681160
PUBCHEM-ZINC06351154