MMsINC Database Search


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MMsINC code: MMs01872354

Type: Neutral
Formula: C₁₈H₁₄FNO

SMILES:

Fc1ccc(cc1)C(=O)\C=C\c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C18H14FNO/c1-20-12-14(16-4-2-3-5-17(16)20)8-11-18(21)13-6-9-15(19)10-7-13/h2-12H,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6698 kcal/mol

Physical Properties
Molecular Weight: 279.314 g/mol	logS: -4.4424	SlogP: 4.5727	Reactive groups: 1

Topological Properties
Globularity: 0.00271242	Sterimol/B1: 2.10538	Sterimol/B2: 2.11386	Sterimol/B3: 2.51269
Sterimol/B4: 7.50981	Sterimol/L: 16.8153

Surface and Volume Properties
Accessible surface: 527.518	Positive charged surface: 265.67	Negative charged surface: 256.009	Volume: 274.5
Hydrophobic surface: 477.128	Hydrophilic surface: 50.39

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.