MMsINC Database Search


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MMsINC code: MMs00019994

Type: Neutral
Formula: C₁₃H₈F₂O

SMILES:

Fc1cc(ccc1)C(=O)c1cc(F)ccc1

InChI:

InChI=1/C13H8F2O/c14-11-5-1-3-9(7-11)13(16)10-4-2-6-12(15)8-10/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4301 kcal/mol

Physical Properties
Molecular Weight: 218.202 g/mol	logS: -4.04765	SlogP: 3.1958	Reactive groups: 0

Topological Properties
Globularity: 0.0347198	Sterimol/B1: 2.14255	Sterimol/B2: 3.16027	Sterimol/B3: 3.68483
Sterimol/B4: 4.8284	Sterimol/L: 12.2474

Surface and Volume Properties
Accessible surface: 396.629	Positive charged surface: 175.655	Negative charged surface: 220.974	Volume: 192.25
Hydrophobic surface: 362.125	Hydrophilic surface: 34.504

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.