MMsINC Database Search


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MMsINC code: MMs01604125

Type: Neutral
Formula: C₁₆H₁₂FNO₆

SMILES:

Fc1ccccc1COC(=O)c1cc2OCCOc2cc1[N+](=O)[O-]

InChI:

InChI=1/C16H12FNO6/c17-12-4-2-1-3-10(12)9-24-16(19)11-7-14-15(23-6-5-22-14)8-13(11)18(20)21/h1-4,7-8H,5-6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3019 kcal/mol

Physical Properties
Molecular Weight: 333.271 g/mol	logS: -4.86932	SlogP: 3.1285	Reactive groups: 0

Topological Properties
Globularity: 0.042054	Sterimol/B1: 2.3294	Sterimol/B2: 2.61193	Sterimol/B3: 4.1061
Sterimol/B4: 7.7981	Sterimol/L: 16.4205

Surface and Volume Properties
Accessible surface: 535.499	Positive charged surface: 296.445	Negative charged surface: 239.053	Volume: 276.125
Hydrophobic surface: 415.504	Hydrophilic surface: 119.995

Pharmacophoric Properties
Hydrogen bond donors: 0	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.