MMsINC Database Search


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MMsINC code: MMs01420186

Type: Neutral
Formula: C₁₇H₁₅F₂NO₃

SMILES:

Fc1cc(F)ccc1NC(=O)COC(=O)c1cc(ccc1C)C

InChI:

InChI=1/C17H15F2NO3/c1-10-3-4-11(2)13(7-10)17(22)23-9-16(21)20-15-6-5-12(18)8-14(15)19/h3-8H,9H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5862 kcal/mol

Physical Properties
Molecular Weight: 319.307 g/mol	logS: -5.30084	SlogP: 3.37714	Reactive groups: 0

Topological Properties
Globularity: 0.0134404	Sterimol/B1: 1.969	Sterimol/B2: 2.17947	Sterimol/B3: 3.01565
Sterimol/B4: 7.71758	Sterimol/L: 16.9381

Surface and Volume Properties
Accessible surface: 559.794	Positive charged surface: 310.718	Negative charged surface: 249.075	Volume: 286.375
Hydrophobic surface: 490.829	Hydrophilic surface: 68.965

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.