MMsINC Database Search


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MMsINC code: MMs00884334

Type: Neutral
Formula: C₂₅H₁₈FNO₄

SMILES:

Fc1ccc(cc1)CN1C=C(C(=O)c2ccc(cc2)C)C(=O)c2c1cc1OCOc1c2

InChI:

InChI=1/C25H18FNO4/c1-15-2-6-17(7-3-15)24(28)20-13-27(12-16-4-8-18(26)9-5-16)21-11-23-22(30-14-31-23)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)=130.495 kcal/mol

Physical Properties
Molecular Weight: 415.42 g/mol	logS: -6.63935	SlogP: 5.09892	Reactive groups: 1

Topological Properties
Globularity: 0.0612407	Sterimol/B1: 3.05099	Sterimol/B2: 4.21393	Sterimol/B3: 6.57589
Sterimol/B4: 6.8383	Sterimol/L: 17.1366

Surface and Volume Properties
Accessible surface: 662.187	Positive charged surface: 362.649	Negative charged surface: 299.538	Volume: 377.375
Hydrophobic surface: 536.129	Hydrophilic surface: 126.058

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.