MMsINC Database Search


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MMsINC code: MMs01371749

Type: Neutral
Formula: C₂₂H₁₄FNO₅

SMILES:

Fc1ccc(Oc2ccc(cc2[N+](=O)[O-])\C=C/2\COc3c(cccc3)C\2=O)cc1

InChI:

InChI=1/C22H14FNO5/c23-16-6-8-17(9-7-16)29-21-10-5-14(12-19(21)24(26)27)11-15-13-28-20-4-2-1-3-18(20)22(15)25/h1-12H,13H2/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.693 kcal/mol

Physical Properties
Molecular Weight: 391.354 g/mol	logS: -7.04024	SlogP: 5.1849	Reactive groups: 1

Topological Properties
Globularity: 0.0715662	Sterimol/B1: 3.78012	Sterimol/B2: 3.96347	Sterimol/B3: 4.252
Sterimol/B4: 7.09455	Sterimol/L: 17.4887

Surface and Volume Properties
Accessible surface: 620.492	Positive charged surface: 295.616	Negative charged surface: 324.876	Volume: 338.875
Hydrophobic surface: 486.991	Hydrophilic surface: 133.501

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.