MMsINC Database Search


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MMsINC code: MMs01469177

Type: Neutral
Formula: C₁₆H₁₃F₂NO₃

SMILES:

Fc1cc(F)ccc1NC(=O)COC(=O)c1ccccc1C

InChI:

InChI=1/C16H13F2NO3/c1-10-4-2-3-5-12(10)16(21)22-9-15(20)19-14-7-6-11(17)8-13(14)18/h2-8H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2615 kcal/mol

Physical Properties
Molecular Weight: 305.28 g/mol	logS: -4.82692	SlogP: 3.06872	Reactive groups: 0

Topological Properties
Globularity: 0.0109453	Sterimol/B1: 2.01275	Sterimol/B2: 2.26726	Sterimol/B3: 2.78991
Sterimol/B4: 6.7324	Sterimol/L: 17.1129

Surface and Volume Properties
Accessible surface: 528.246	Positive charged surface: 284.394	Negative charged surface: 243.852	Volume: 269.5
Hydrophobic surface: 459.296	Hydrophilic surface: 68.95

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.