MMsINC Database Search


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MMsINC code: MMs02090790

Type: Neutral
Formula: C₂₃H₂₁FN₂O₄

SMILES:

Fc1ccccc1NC(=O)C(=O)c1[nH]c(C)c(C(OCC)=O)c1-c1ccc(cc1)C

InChI:

InChI=1/C23H21FN2O4/c1-4-30-23(29)18-14(3)25-20(19(18)15-11-9-13(2)10-12-15)21(27)22(28)26-17-8-6-5-7-16(17)24/h5-12,25H,4H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.051 kcal/mol

Physical Properties
Molecular Weight: 408.429 g/mol	logS: -6.49997	SlogP: 4.43574	Reactive groups: 0

Topological Properties
Globularity: 0.0468241	Sterimol/B1: 2.16414	Sterimol/B2: 3.56422	Sterimol/B3: 4.95979
Sterimol/B4: 9.42613	Sterimol/L: 18.8916

Surface and Volume Properties
Accessible surface: 700.911	Positive charged surface: 407.479	Negative charged surface: 293.432	Volume: 382.375
Hydrophobic surface: 566.983	Hydrophilic surface: 133.928

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.