MMsINC Database Search


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MMsINC code: MMs01806899

Type: Neutral
Formula: C₂₁H₁₄FN₃O₅

SMILES:

Fc1ccccc1N1C(=O)\C(=C\c2c3c([nH]c2C(OC)=O)cccc3)\C(=O)NC1=O

InChI:

InChI=1/C21H14FN3O5/c1-30-20(28)17-12(11-6-2-4-8-15(11)23-17)10-13-18(26)24-21(29)25(19(13)27)16-9-5-3-7-14(16)22/h2-10,23H,1H3,(H,24,26,29)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.969 kcal/mol

Physical Properties
Molecular Weight: 407.357 g/mol	logS: -5.6485	SlogP: 2.76	Reactive groups: 0

Topological Properties
Globularity: 0.0608213	Sterimol/B1: 1.969	Sterimol/B2: 3.23822	Sterimol/B3: 4.09877
Sterimol/B4: 10.7039	Sterimol/L: 16.471

Surface and Volume Properties
Accessible surface: 633.527	Positive charged surface: 356.093	Negative charged surface: 273.823	Volume: 344.625
Hydrophobic surface: 456.731	Hydrophilic surface: 176.796

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.