MMsINC Database Search


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MMsINC code: MMs02040231

Type: Neutral
Formula: C₁₅H₁₁FO

SMILES:

Fc1cc(ccc1)\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C15H11FO/c16-14-8-4-5-12(11-14)9-10-15(17)13-6-2-1-3-7-13/h1-11H/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9214 kcal/mol

Physical Properties
Molecular Weight: 226.25 g/mol	logS: -4.25849	SlogP: 3.7218	Reactive groups: 1

Topological Properties
Globularity: 4.0909e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10425	Sterimol/B3: 3.49955
Sterimol/B4: 5.12865	Sterimol/L: 14.6646

Surface and Volume Properties
Accessible surface: 454.928	Positive charged surface: 204.554	Negative charged surface: 250.375	Volume: 222.625
Hydrophobic surface: 419.028	Hydrophilic surface: 35.9

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.