MMsINC Database Search


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MMsINC code: MMs01509263

Type: Neutral
Formula: C₁₇H₁₅F₂NO₃

SMILES:

Fc1cc(F)ccc1NC(=O)\C=C\c1cccc(OC)c1OC

InChI:

InChI=1/C17H15F2NO3/c1-22-15-5-3-4-11(17(15)23-2)6-9-16(21)20-14-8-7-12(18)10-13(14)19/h3-10H,1-2H3,(H,20,21)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5477 kcal/mol

Physical Properties
Molecular Weight: 319.307 g/mol	logS: -4.55141	SlogP: 3.6339	Reactive groups: 0

Topological Properties
Globularity: 0.0121158	Sterimol/B1: 2.1671	Sterimol/B2: 2.93421	Sterimol/B3: 4.83185
Sterimol/B4: 5.06485	Sterimol/L: 18.4682

Surface and Volume Properties
Accessible surface: 560.158	Positive charged surface: 337.748	Negative charged surface: 222.41	Volume: 287
Hydrophobic surface: 503.364	Hydrophilic surface: 56.794

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.