MMsINC Database Search


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MMsINC code: MMs01290190

Type: Neutral
Formula: C₁₄H₁₂F₂O

SMILES:

FC(F)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H12F2O/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6585 kcal/mol

Physical Properties
Molecular Weight: 234.245 g/mol	logS: -3.45191	SlogP: 3.919	Reactive groups: 0

Topological Properties
Globularity: 0.255999	Sterimol/B1: 3.0026	Sterimol/B2: 3.29833	Sterimol/B3: 4.54819
Sterimol/B4: 5.77335	Sterimol/L: 11.6668

Surface and Volume Properties
Accessible surface: 417.117	Positive charged surface: 209.108	Negative charged surface: 208.009	Volume: 216.5
Hydrophobic surface: 331.402	Hydrophilic surface: 85.715

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.