MMsINC Database Search


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MMsINC code: MMs01338302

Type: Neutral
Formula: C₁₆H₁₂F₃NO₃

SMILES:

Fc1ccccc1CC(OCC(=O)Nc1ccc(F)cc1F)=O

InChI:

InChI=1/C16H12F3NO3/c17-11-5-6-14(13(19)8-11)20-15(21)9-23-16(22)7-10-3-1-2-4-12(10)18/h1-6,8H,7,9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8647 kcal/mol

Physical Properties
Molecular Weight: 323.27 g/mol	logS: -4.70945	SlogP: 2.82827	Reactive groups: 1

Topological Properties
Globularity: 0.0365966	Sterimol/B1: 2.71025	Sterimol/B2: 3.23718	Sterimol/B3: 4.47374
Sterimol/B4: 4.76302	Sterimol/L: 18.7525

Surface and Volume Properties
Accessible surface: 549.155	Positive charged surface: 286.067	Negative charged surface: 263.088	Volume: 273.125
Hydrophobic surface: 470.029	Hydrophilic surface: 79.126

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.