MMsINC Database Search


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MMsINC code: MMs02479473

Type: Neutral
Formula: C₁₇H₁₃FO₂

SMILES:

Fc1ccccc1\C=C(\C(=O)c1ccccc1)/C(=O)C

InChI:

InChI=1/C17H13FO2/c1-12(19)15(11-14-9-5-6-10-16(14)18)17(20)13-7-3-2-4-8-13/h2-11H,1H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6299 kcal/mol

Physical Properties
Molecular Weight: 268.287 g/mol	logS: -4.60679	SlogP: 3.681	Reactive groups: 1

Topological Properties
Globularity: 0.118202	Sterimol/B1: 2.7681	Sterimol/B2: 3.24518	Sterimol/B3: 4.26509
Sterimol/B4: 7.38436	Sterimol/L: 12.5959

Surface and Volume Properties
Accessible surface: 473.886	Positive charged surface: 230.72	Negative charged surface: 243.167	Volume: 255.25
Hydrophobic surface: 414.988	Hydrophilic surface: 58.898

Pharmacophoric Properties
Hydrogen bond donors: 0	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.