MMsINC Database Search


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MMsINC code: MMs01698693

Type: Neutral
Formula: C₁₇H₁₅F₂NO₂

SMILES:

Fc1cc(NC(=O)\C=C\c2cc(ccc2OC)C)ccc1F

InChI:

InChI=1/C17H15F2NO2/c1-11-3-7-16(22-2)12(9-11)4-8-17(21)20-13-5-6-14(18)15(19)10-13/h3-10H,1-2H3,(H,20,21)/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8406 kcal/mol

Physical Properties
Molecular Weight: 303.308 g/mol	logS: -4.97495	SlogP: 3.93372	Reactive groups: 0

Topological Properties
Globularity: 0.0165158	Sterimol/B1: 2.08299	Sterimol/B2: 2.54329	Sterimol/B3: 2.99563
Sterimol/B4: 8.89183	Sterimol/L: 16.7014

Surface and Volume Properties
Accessible surface: 547.458	Positive charged surface: 310.651	Negative charged surface: 236.807	Volume: 280.625
Hydrophobic surface: 498.795	Hydrophilic surface: 48.663

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.