MMsINC Database Search


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MMsINC code: MMs00577909

Type: Neutral
Formula: C₂₁H₁₂F₂O

SMILES:

Fc1ccc(cc1)C(=O)c1ccc(cc1)C#Cc1ccc(F)cc1

InChI:

InChI=1/C21H12F2O/c22-19-11-5-16(6-12-19)2-1-15-3-7-17(8-4-15)21(24)18-9-13-20(23)14-10-18/h3-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3885 kcal/mol

Physical Properties
Molecular Weight: 318.322 g/mol	logS: -6.71735	SlogP: 4.59561	Reactive groups: 0

Topological Properties
Globularity: 0.0117768	Sterimol/B1: 2.15784	Sterimol/B2: 3.42458	Sterimol/B3: 3.92155
Sterimol/B4: 4.97575	Sterimol/L: 19.4385

Surface and Volume Properties
Accessible surface: 576.668	Positive charged surface: 264.561	Negative charged surface: 312.107	Volume: 298.5
Hydrophobic surface: 541.254	Hydrophilic surface: 35.414

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.