MMsINC Database Search


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MMsINC code: MMs01621545

Type: Neutral
Formula: C₁₅H₁₃F₂NO

SMILES:

Fc1cc(F)ccc1C(=O)NCCc1ccccc1

InChI:

InChI=1/C15H13F2NO/c16-12-6-7-13(14(17)10-12)15(19)18-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5411 kcal/mol

Physical Properties
Molecular Weight: 261.271 g/mol	logS: -3.95034	SlogP: 2.93727	Reactive groups: 0

Topological Properties
Globularity: 0.0520813	Sterimol/B1: 3.61704	Sterimol/B2: 3.62025	Sterimol/B3: 3.81944
Sterimol/B4: 4.23976	Sterimol/L: 16.7494

Surface and Volume Properties
Accessible surface: 493.418	Positive charged surface: 259.28	Negative charged surface: 234.138	Volume: 244.125
Hydrophobic surface: 451.37	Hydrophilic surface: 42.048

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