MMsINC Database Search


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MMsINC code: MMs00971231

Type: Neutral
Formula: C₂₅H₁₈FNO₄

SMILES:

Fc1cc(ccc1)CN1C=C(C(=O)c2cc3OCOc3cc2)C(=O)c2cc(ccc12)C

InChI:

InChI=1/C25H18FNO4/c1-15-5-7-21-19(9-15)25(29)20(13-27(21)12-16-3-2-4-18(26)10-16)24(28)17-6-8-22-23(11-17)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)=131.884 kcal/mol

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

Topological Properties
Globularity: 0.0600991	Sterimol/B1: 2.15917	Sterimol/B2: 2.88014	Sterimol/B3: 4.31254
Sterimol/B4: 11.257	Sterimol/L: 18.2266

Surface and Volume Properties
Accessible surface: 653.737	Positive charged surface: 363.869	Negative charged surface: 289.868	Volume: 376.875
Hydrophobic surface: 529.611	Hydrophilic surface: 124.126

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.