MMsINC Database Search


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MMsINC code: MMs00796158

Type: Neutral
Formula: C₂₃H₁₆FNO₃

SMILES:

Fc1ccc(cc1)\C=C(/C(=O)c1ccc(OC)cc1)\c1oc2c(n1)cccc2

InChI:

InChI=1/C23H16FNO3/c1-27-18-12-8-16(9-13-18)22(26)19(14-15-6-10-17(24)11-7-15)23-25-20-4-2-3-5-21(20)28-23/h2-14H,1H3/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.176 kcal/mol

Physical Properties
Molecular Weight: 373.383 g/mol	logS: -6.54819	SlogP: 5.399	Reactive groups: 1

Topological Properties
Globularity: 0.171725	Sterimol/B1: 2.22038	Sterimol/B2: 6.01495	Sterimol/B3: 6.14032
Sterimol/B4: 6.46326	Sterimol/L: 15.8257

Surface and Volume Properties
Accessible surface: 625.759	Positive charged surface: 344.622	Negative charged surface: 281.137	Volume: 346.25
Hydrophobic surface: 566.76	Hydrophilic surface: 58.999

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.