MMsINC Database Search


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MMsINC code: MMs01525088

Type: Neutral
Formula: C₂₁H₁₄FNO₅

SMILES:

Fc1ccc(cc1)C(=O)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2C)cc1

InChI:

InChI=1/C21H14FNO5/c1-13-18(3-2-4-19(13)23(26)27)21(25)28-17-11-7-15(8-12-17)20(24)14-5-9-16(22)10-6-14/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.406 kcal/mol

Physical Properties
Molecular Weight: 379.343 g/mol	logS: -6.81743	SlogP: 4.49252	Reactive groups: 0

Topological Properties
Globularity: 0.0349156	Sterimol/B1: 2.55406	Sterimol/B2: 2.69925	Sterimol/B3: 4.13419
Sterimol/B4: 6.17235	Sterimol/L: 19.1414

Surface and Volume Properties
Accessible surface: 601.229	Positive charged surface: 276.535	Negative charged surface: 324.694	Volume: 331.875
Hydrophobic surface: 478.175	Hydrophilic surface: 123.054

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.