MMsINC Database Search


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MMsINC code: MMs01631549

Type: Neutral
Formula: C₁₆H₁₃F₂NO₃

SMILES:

Fc1cc(F)ccc1C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C16H13F2NO3/c1-2-22-16(21)12-5-3-4-6-14(12)19-15(20)11-8-7-10(17)9-13(11)18/h3-9H,2H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8884 kcal/mol

Physical Properties
Molecular Weight: 305.28 g/mol	logS: -4.65377	SlogP: 3.3938	Reactive groups: 0

Topological Properties
Globularity: 0.032821	Sterimol/B1: 2.54245	Sterimol/B2: 2.56469	Sterimol/B3: 3.21367
Sterimol/B4: 8.89284	Sterimol/L: 14.7267

Surface and Volume Properties
Accessible surface: 529.495	Positive charged surface: 295.199	Negative charged surface: 234.296	Volume: 269.25
Hydrophobic surface: 452.617	Hydrophilic surface: 76.878

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.