MMsINC Database Search


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

MMsINC code: MMs00049624

Type: Neutral
Formula: C₉H₆FNO

SMILES:

Fc1cc2[nH]cc(c2cc1)C=O

InChI:

InChI=1/C9H6FNO/c10-7-1-2-8-6(5-12)4-11-9(8)3-7/h1-5,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9774 kcal/mol

Physical Properties
Molecular Weight: 163.151 g/mol	logS: -1.97587	SlogP: 2.1195	Reactive groups: 1

Topological Properties
Globularity: 2.13804e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09866	Sterimol/B3: 2.66572
Sterimol/B4: 5.38118	Sterimol/L: 10.9488

Surface and Volume Properties
Accessible surface: 326.767	Positive charged surface: 157.701	Negative charged surface: 162.408	Volume: 146.5
Hydrophobic surface: 214.149	Hydrophilic surface: 112.618

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