MMsINC Database Search


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

MMsINC code: MMs00735494

Type: Ionized
Formula: C₂₃H₁₄NO₃-

SMILES:

O(CC#C)c1ccc2c(cccc2)c1\C=C(\C#N)/c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C23H15NO3/c1-2-13-27-22-12-11-17-5-3-4-6-20(17)21(22)14-19(15-24)16-7-9-18(10-8-16)23(25)26/h1,3-12,14H,13H2,(H,25,26)/p-1/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8388 kcal/mol

Physical Properties
Molecular Weight: 352.369 g/mol	logS: -7.09588	SlogP: 3.27949	Reactive groups: 0

Topological Properties
Globularity: 0.348223	Sterimol/B1: 2.077	Sterimol/B2: 4.74846	Sterimol/B3: 6.36572
Sterimol/B4: 8.77033	Sterimol/L: 13.9442

Surface and Volume Properties
Accessible surface: 582.482	Positive charged surface: 265.33	Negative charged surface: 311.329	Volume: 346.375
Hydrophobic surface: 396.586	Hydrophilic surface: 185.896

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:

MMs00735493
CHEMBRIDGE-ZINC02885164