MMsINC Database Search


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MMsINC code: MMs01245485

Type: Neutral
Formula: C₁₇H₁₆FNO₃

SMILES:

Fc1cc(NC(=O)\C=C\c2cc(OC)ccc2OC)ccc1

InChI:

InChI=1/C17H16FNO3/c1-21-15-7-8-16(22-2)12(10-15)6-9-17(20)19-14-5-3-4-13(18)11-14/h3-11H,1-2H3,(H,19,20)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5855 kcal/mol

Physical Properties
Molecular Weight: 301.317 g/mol	logS: -4.25643	SlogP: 3.4948	Reactive groups: 0

Topological Properties
Globularity: 0.015113	Sterimol/B1: 2.55873	Sterimol/B2: 2.56708	Sterimol/B3: 2.97293
Sterimol/B4: 8.99432	Sterimol/L: 16.7547

Surface and Volume Properties
Accessible surface: 560.258	Positive charged surface: 355.089	Negative charged surface: 205.17	Volume: 284
Hydrophobic surface: 499.771	Hydrophilic surface: 60.487

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