MMsINC Database Search


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MMsINC code: MMs03005489

Type: Neutral
Formula: C₂₀H₁₈FNO₄

SMILES:

Fc1ccc(cc1)C(Oc1cc2c(n(C)c(C)c2C(OCC)=O)cc1)=O

InChI:

InChI=1/C20H18FNO4/c1-4-25-20(24)18-12(2)22(3)17-10-9-15(11-16(17)18)26-19(23)13-5-7-14(21)8-6-13/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7449 kcal/mol

Physical Properties
Molecular Weight: 355.365 g/mol	logS: -5.00016	SlogP: 4.38092	Reactive groups: 0

Topological Properties
Globularity: 0.0672596	Sterimol/B1: 2.51553	Sterimol/B2: 2.52868	Sterimol/B3: 4.91207
Sterimol/B4: 10.2894	Sterimol/L: 16.6701

Surface and Volume Properties
Accessible surface: 639.25	Positive charged surface: 369.387	Negative charged surface: 263.612	Volume: 331.75
Hydrophobic surface: 545.311	Hydrophilic surface: 93.939

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.