MMsINC Database Search


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MMsINC code: MMs01716916

Type: Neutral
Formula: C₁₆H₁₂FNO₅

SMILES:

Fc1ccccc1C(=O)\C=C\c1cc([N+](=O)[O-])c(O)c(OC)c1

InChI:

InChI=1/C16H12FNO5/c1-23-15-9-10(8-13(16(15)20)18(21)22)6-7-14(19)11-4-2-3-5-12(11)17/h2-9,20H,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.336 kcal/mol

Physical Properties
Molecular Weight: 317.272 g/mol	logS: -4.73715	SlogP: 3.3442	Reactive groups: 1

Topological Properties
Globularity: 0.00408011	Sterimol/B1: 2.01672	Sterimol/B2: 2.36566	Sterimol/B3: 2.38421
Sterimol/B4: 8.01041	Sterimol/L: 16.0038

Surface and Volume Properties
Accessible surface: 536.658	Positive charged surface: 268.488	Negative charged surface: 268.171	Volume: 272.875
Hydrophobic surface: 378.11	Hydrophilic surface: 158.548

Pharmacophoric Properties
Hydrogen bond donors: 1	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.