MMsINC Database Search


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MMsINC code: MMs01782530

Type: Neutral
Formula: C₂₂H₁₈FNO₄

SMILES:

Fc1ccccc1NC(=O)CCC=1C(Oc2c(cc3c(occ3C)c2)C=1C)=O

InChI:

InChI=1/C22H18FNO4/c1-12-11-27-19-10-20-16(9-15(12)19)13(2)14(22(26)28-20)7-8-21(25)24-18-6-4-3-5-17(18)23/h3-6,9-11H,7-8H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.762 kcal/mol

Physical Properties
Molecular Weight: 379.387 g/mol	logS: -6.77204	SlogP: 4.99172	Reactive groups: 0

Topological Properties
Globularity: 0.0347193	Sterimol/B1: 2.0266	Sterimol/B2: 3.17232	Sterimol/B3: 3.98717
Sterimol/B4: 7.07072	Sterimol/L: 20.4012

Surface and Volume Properties
Accessible surface: 633.241	Positive charged surface: 333.481	Negative charged surface: 293.954	Volume: 345.5
Hydrophobic surface: 527.503	Hydrophilic surface: 105.738

Pharmacophoric Properties
Hydrogen bond donors: 1	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.