MMsINC Database Search


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MMsINC code: MMs01993502

Type: Neutral
Formula: C₂₅H₁₈FNO₅

SMILES:

Fc1cc(ccc1)CN1C=C(C(=O)c2ccc(OC)cc2)C(=O)c2c1cc1OCOc1c2

InChI:

InChI=1/C25H18FNO5/c1-30-18-7-5-16(6-8-18)24(28)20-13-27(12-15-3-2-4-17(26)9-15)21-11-23-22(31-14-32-23)10-19(21)25(20)29/h2-11,13H,12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.337 kcal/mol

Physical Properties
Molecular Weight: 431.419 g/mol	logS: -6.21581	SlogP: 4.7991	Reactive groups: 1

Topological Properties
Globularity: 0.067424	Sterimol/B1: 2.61496	Sterimol/B2: 4.8535	Sterimol/B3: 6.23838
Sterimol/B4: 7.48048	Sterimol/L: 17.6421

Surface and Volume Properties
Accessible surface: 672.778	Positive charged surface: 398.668	Negative charged surface: 274.109	Volume: 385.875
Hydrophobic surface: 535.161	Hydrophilic surface: 137.617

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.