MMsINC Database Search


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MMsINC code: MMs00971271

Type: Neutral
Formula: C₂₅H₁₈FNO₄

SMILES:

Fc1ccc(cc1)C(=O)C1=CN(c2c(cc3OCOc3c2)C1=O)Cc1cc(ccc1)C

InChI:

InChI=1/C25H18FNO4/c1-15-3-2-4-16(9-15)12-27-13-20(24(28)17-5-7-18(26)8-6-17)25(29)19-10-22-23(11-21(19)27)31-14-30-22/h2-11,13H,12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.342 kcal/mol

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

Topological Properties
Globularity: 0.0709975	Sterimol/B1: 2.08856	Sterimol/B2: 2.88884	Sterimol/B3: 4.38674
Sterimol/B4: 12.3726	Sterimol/L: 16.3859

Surface and Volume Properties
Accessible surface: 660.929	Positive charged surface: 363.078	Negative charged surface: 297.851	Volume: 377.5
Hydrophobic surface: 535.589	Hydrophilic surface: 125.34

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.