MMsINC Database Search


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MMsINC code: MMs01590992

Type: Neutral
Formula: C₁₆H₁₁F₃O₂

SMILES:

FC(F)(F)c1ccc(cc1)\C=C\C(=O)c1ccc(O)cc1

InChI:

InChI=1/C16H11F3O2/c17-16(18,19)13-6-1-11(2-7-13)3-10-15(21)12-4-8-14(20)9-5-12/h1-10,20H/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.891 kcal/mol

Physical Properties
Molecular Weight: 292.256 g/mol	logS: -4.65811	SlogP: 4.6186	Reactive groups: 1

Topological Properties
Globularity: 0.00589795	Sterimol/B1: 2.14938	Sterimol/B2: 2.7942	Sterimol/B3: 2.8498
Sterimol/B4: 5.67958	Sterimol/L: 16.4575

Surface and Volume Properties
Accessible surface: 505.046	Positive charged surface: 197.767	Negative charged surface: 307.279	Volume: 253.125
Hydrophobic surface: 315.56	Hydrophilic surface: 189.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.