MMsINC Database Search


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MMsINC code: MMs00428001

Type: Neutral
Formula: C₁₀H₈FNO

SMILES:

Fc1cc2n(cc(c2cc1)C=O)C

InChI:

InChI=1/C10H8FNO/c1-12-5-7(6-13)9-3-2-8(11)4-10(9)12/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4041 kcal/mol

Physical Properties
Molecular Weight: 177.178 g/mol	logS: -1.86988	SlogP: 2.4891	Reactive groups: 1

Topological Properties
Globularity: 0.0178178	Sterimol/B1: 2.10256	Sterimol/B2: 2.21885	Sterimol/B3: 2.51297
Sterimol/B4: 7.08708	Sterimol/L: 9.67101

Surface and Volume Properties
Accessible surface: 357.327	Positive charged surface: 200.438	Negative charged surface: 151.049	Volume: 167
Hydrophobic surface: 274.779	Hydrophilic surface: 82.548

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.