MMsINC Database Search


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MMsINC code: MMs01445731

Type: Neutral
Formula: C₁₇H₁₅F₂NO₃

SMILES:

Fc1cccc(F)c1NC(=O)COC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H15F2NO3/c1-10-6-7-12(8-11(10)2)17(22)23-9-15(21)20-16-13(18)4-3-5-14(16)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)=99.0185 kcal/mol

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

Topological Properties
Globularity: 0.0343936	Sterimol/B1: 2.42419	Sterimol/B2: 3.81227	Sterimol/B3: 3.91995
Sterimol/B4: 6.05048	Sterimol/L: 17.8232

Surface and Volume Properties
Accessible surface: 565.873	Positive charged surface: 303.967	Negative charged surface: 261.905	Volume: 287.5
Hydrophobic surface: 480.858	Hydrophilic surface: 85.015

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.