MMsINC Database Search


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MMsINC code: MMs01646603

Type: Neutral
Formula: C₁₅H₁₃F₂NO

SMILES:

Fc1cc(F)ccc1C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C15H13F2NO/c1-10(11-5-3-2-4-6-11)18-15(19)13-8-7-12(16)9-14(13)17/h2-10H,1H3,(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3278 kcal/mol

Physical Properties
Molecular Weight: 261.271 g/mol	logS: -4.21608	SlogP: 3.5513	Reactive groups: 0

Topological Properties
Globularity: 0.0714485	Sterimol/B1: 2.17261	Sterimol/B2: 2.2946	Sterimol/B3: 4.68114
Sterimol/B4: 6.22684	Sterimol/L: 14.2852

Surface and Volume Properties
Accessible surface: 478.179	Positive charged surface: 238.127	Negative charged surface: 240.052	Volume: 242
Hydrophobic surface: 427.57	Hydrophilic surface: 50.609

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