MMsINC Database Search


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MMsINC code: MMs00065970

Type: Neutral
Formula: C₁₆H₁₂F₃NO₃

SMILES:

FC(F)(F)c1cc(NC(=O)C2Oc3c(OC2)cccc3)ccc1

InChI:

InChI=1/C16H12F3NO3/c17-16(18,19)10-4-3-5-11(8-10)20-15(21)14-9-22-12-6-1-2-7-13(12)23-14/h1-8,14H,9H2,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.785 kcal/mol

Physical Properties
Molecular Weight: 323.27 g/mol	logS: -4.68746	SlogP: 3.7954	Reactive groups: 0

Topological Properties
Globularity: 0.0425107	Sterimol/B1: 3.50404	Sterimol/B2: 3.52724	Sterimol/B3: 3.56951
Sterimol/B4: 4.36401	Sterimol/L: 17.3999

Surface and Volume Properties
Accessible surface: 532.394	Positive charged surface: 253.152	Negative charged surface: 279.241	Volume: 268.125
Hydrophobic surface: 370.767	Hydrophilic surface: 161.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.