MMsINC Database Search


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MMsINC code: MMs02040235

Type: Neutral
Formula: C₁₅H₁₀F₂O

SMILES:

Fc1cc(ccc1)\C=C\C(=O)c1ccc(F)cc1

InChI:

InChI=1/C15H10F2O/c16-13-7-5-12(6-8-13)15(18)9-4-11-2-1-3-14(17)10-11/h1-10H/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1755 kcal/mol

Physical Properties
Molecular Weight: 244.24 g/mol	logS: -4.55347	SlogP: 3.8609	Reactive groups: 1

Topological Properties
Globularity: 4.00383e-07	Sterimol/B1: 2.09732	Sterimol/B2: 2.10286	Sterimol/B3: 3.70758
Sterimol/B4: 4.93806	Sterimol/L: 14.8774

Surface and Volume Properties
Accessible surface: 456.653	Positive charged surface: 190.734	Negative charged surface: 265.919	Volume: 227.25
Hydrophobic surface: 422.735	Hydrophilic surface: 33.918

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.