MMsINC Database Search


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MMsINC code: MMs00000666

Type: Neutral
Formula: C₁₀H₈FNO₂

SMILES:

Fc1cc2[nH]c(cc2cc1)C(OC)=O

InChI:

InChI=1/C10H8FNO2/c1-14-10(13)9-4-6-2-3-7(11)5-8(6)12-9/h2-5,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1785 kcal/mol

Physical Properties
Molecular Weight: 193.177 g/mol	logS: -2.50441	SlogP: 2.0936	Reactive groups: 0

Topological Properties
Globularity: 0.00737332	Sterimol/B1: 2.37436	Sterimol/B2: 2.37563	Sterimol/B3: 3.63746
Sterimol/B4: 4.25731	Sterimol/L: 12.7483

Surface and Volume Properties
Accessible surface: 386.658	Positive charged surface: 223.147	Negative charged surface: 157.824	Volume: 171.125
Hydrophobic surface: 313.208	Hydrophilic surface: 73.45

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

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Ions/Tautomers related molecules: no related molecules available.