MMsINC Database Search


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

MMsINC code: MMs00730029

Type: Ionized
Formula: C₂₀H₁₁FNO₃-

SMILES:

Fc1ccc(cc1)/C(=C/c1oc(cc1)-c1cc(ccc1)C(=O)[O-])/C#N

InChI:

InChI=1/C20H12FNO3/c21-17-6-4-13(5-7-17)16(12-22)11-18-8-9-19(25-18)14-2-1-3-15(10-14)20(23)24/h1-11H,(H,23,24)/p-1/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7809 kcal/mol

Physical Properties
Molecular Weight: 332.31 g/mol	logS: -6.6907	SlogP: 3.51338	Reactive groups: 0

Topological Properties
Globularity: 0.0508143	Sterimol/B1: 3.06906	Sterimol/B2: 4.23588	Sterimol/B3: 4.58748
Sterimol/B4: 5.83455	Sterimol/L: 17.2734

Surface and Volume Properties
Accessible surface: 574.162	Positive charged surface: 257.692	Negative charged surface: 316.47	Volume: 306.125
Hydrophobic surface: 429.541	Hydrophilic surface: 144.621

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00730028
CHEMBRIDGE-ZINC02869452