MMsINC Database Search


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MMsINC code: MMs00819912

Type: Neutral
Formula: C₁₇H₁₂FNO

SMILES:

Fc1cc(ccc1)\C=C\c1nc2c(cc1)cccc2O

InChI:

InChI=1/C17H12FNO/c18-14-5-1-3-12(11-14)7-9-15-10-8-13-4-2-6-16(20)17(13)19-15/h1-11,20H/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8472 kcal/mol

Physical Properties
Molecular Weight: 265.287 g/mol	logS: -4.30665	SlogP: 4.2499	Reactive groups: 0

Topological Properties
Globularity: 0.00135216	Sterimol/B1: 2.12826	Sterimol/B2: 2.19136	Sterimol/B3: 4.09499
Sterimol/B4: 4.93492	Sterimol/L: 16.2773

Surface and Volume Properties
Accessible surface: 501.839	Positive charged surface: 250.325	Negative charged surface: 245.978	Volume: 253.375
Hydrophobic surface: 435.479	Hydrophilic surface: 66.36

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.