MMsINC Database Search


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MMsINC code: MMs00047201

Type: Neutral
Formula: C₁₆H₁₁F₂NO

SMILES:

Fc1cc(cc(F)c1)Cn1cc(c2c1cccc2)C=O

InChI:

InChI=1/C16H11F2NO/c17-13-5-11(6-14(18)7-13)8-19-9-12(10-20)15-3-1-2-4-16(15)19/h1-7,9-10H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0998 kcal/mol

Physical Properties
Molecular Weight: 271.266 g/mol	logS: -3.93276	SlogP: 4.0467	Reactive groups: 1

Topological Properties
Globularity: 0.134397	Sterimol/B1: 2.7963	Sterimol/B2: 3.15563	Sterimol/B3: 4.34288
Sterimol/B4: 7.54296	Sterimol/L: 11.9506

Surface and Volume Properties
Accessible surface: 467.264	Positive charged surface: 222.271	Negative charged surface: 239.15	Volume: 246
Hydrophobic surface: 383.891	Hydrophilic surface: 83.373

Pharmacophoric Properties
Hydrogen bond donors: 0	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.