MMsINC Database Search


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MMsINC code: MMs01568742

Type: Neutral
Formula: C₂₁H₁₄FNO

SMILES:

Fc1ccc(cc1)\C=C\c1oc2c(n1)cc(cc2)-c1ccccc1

InChI:

InChI=1/C21H14FNO/c22-18-10-6-15(7-11-18)8-13-21-23-19-14-17(9-12-20(19)24-21)16-4-2-1-3-5-16/h1-14H/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.679 kcal/mol

Physical Properties
Molecular Weight: 315.347 g/mol	logS: -6.81535	SlogP: 5.8043	Reactive groups: 0

Topological Properties
Globularity: 2.97975e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10577	Sterimol/B3: 3.50028
Sterimol/B4: 5.41343	Sterimol/L: 20.394

Surface and Volume Properties
Accessible surface: 582.761	Positive charged surface: 264.479	Negative charged surface: 307.211	Volume: 304.375
Hydrophobic surface: 535.332	Hydrophilic surface: 47.429

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.