MMsINC Database Search


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MMsINC code: MMs00057932

Type: Neutral
Formula: C₁₅H₁₁FO₂

SMILES:

Fc1ccc(cc1)C(=O)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C15H11FO2/c16-13-6-4-12(5-7-13)15(18)10-3-11-1-8-14(17)9-2-11/h1-10,17H/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0973 kcal/mol

Physical Properties
Molecular Weight: 242.249 g/mol	logS: -3.89654	SlogP: 3.4274	Reactive groups: 1

Topological Properties
Globularity: 0.00156505	Sterimol/B1: 2.15342	Sterimol/B2: 2.19158	Sterimol/B3: 2.85912
Sterimol/B4: 5.57346	Sterimol/L: 15.3629

Surface and Volume Properties
Accessible surface: 464.14	Positive charged surface: 217.142	Negative charged surface: 246.998	Volume: 228.625
Hydrophobic surface: 378.268	Hydrophilic surface: 85.872

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.