MMsINC Database Search


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MMsINC code: MMs00100700

Type: Neutral
Formula: C₁₅H₁₃F₂NO

SMILES:

Fc1cccc(F)c1C(=O)NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7168 kcal/mol

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

Topological Properties
Globularity: 0.0309046	Sterimol/B1: 3.26658	Sterimol/B2: 3.50988	Sterimol/B3: 3.87886
Sterimol/B4: 3.87888	Sterimol/L: 16.4989

Surface and Volume Properties
Accessible surface: 498.297	Positive charged surface: 254.432	Negative charged surface: 243.865	Volume: 242.5
Hydrophobic surface: 454.489	Hydrophilic surface: 43.808

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.