MMsINC Database Search


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MMsINC code: MMs01901576

Type: Neutral
Formula: C₁₆H₁₂F₂O₃

SMILES:

FC(F)Oc1ccc(cc1)C(=O)\C=C\c1ccccc1O

InChI:

InChI=1/C16H12F2O3/c17-16(18)21-13-8-5-12(6-9-13)15(20)10-7-11-3-1-2-4-14(11)19/h1-10,16,19H/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9179 kcal/mol

Physical Properties
Molecular Weight: 290.265 g/mol	logS: -3.73581	SlogP: 4.3096	Reactive groups: 1

Topological Properties
Globularity: 0.00613585	Sterimol/B1: 2.5447	Sterimol/B2: 2.56203	Sterimol/B3: 2.71347
Sterimol/B4: 6.72263	Sterimol/L: 16.3901

Surface and Volume Properties
Accessible surface: 508.092	Positive charged surface: 239.203	Negative charged surface: 268.889	Volume: 257.125
Hydrophobic surface: 341.885	Hydrophilic surface: 166.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.