MMsINC Database Search


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MMsINC code: MMs01417535

Type: Neutral
Formula: C₁₆H₁₂F₃NO₃

SMILES:

Fc1cccc(F)c1C(OC(C(=O)Nc1ccccc1F)C)=O

InChI:

InChI=1/C16H12F3NO3/c1-9(15(21)20-13-8-3-2-5-10(13)17)23-16(22)14-11(18)6-4-7-12(14)19/h2-9H,1H3,(H,20,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.618 kcal/mol

Physical Properties
Molecular Weight: 323.27 g/mol	logS: -4.97519	SlogP: 3.2879	Reactive groups: 0

Topological Properties
Globularity: 0.0651981	Sterimol/B1: 2.07533	Sterimol/B2: 2.99242	Sterimol/B3: 4.06915
Sterimol/B4: 6.86985	Sterimol/L: 16.455

Surface and Volume Properties
Accessible surface: 544.04	Positive charged surface: 261.891	Negative charged surface: 282.148	Volume: 270.875
Hydrophobic surface: 458.879	Hydrophilic surface: 85.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.