MMsINC Database Search


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MMsINC code: MMs00855088

Type: Neutral
Formula: C₂₁H₁₄FNO₃

SMILES:

Fc1ccc(cc1)COc1cc2O\C(=C/c3cccnc3)\C(=O)c2cc1

InChI:

InChI=1/C21H14FNO3/c22-16-5-3-14(4-6-16)13-25-17-7-8-18-19(11-17)26-20(21(18)24)10-15-2-1-9-23-12-15/h1-12H,13H2/b20-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.518 kcal/mol

Physical Properties
Molecular Weight: 347.345 g/mol	logS: -5.40361	SlogP: 4.6823	Reactive groups: 1

Topological Properties
Globularity: 0.028133	Sterimol/B1: 2.50141	Sterimol/B2: 3.5965	Sterimol/B3: 3.66493
Sterimol/B4: 7.99085	Sterimol/L: 18.7203

Surface and Volume Properties
Accessible surface: 602.907	Positive charged surface: 345.251	Negative charged surface: 257.657	Volume: 318.875
Hydrophobic surface: 529.936	Hydrophilic surface: 72.971

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.