MMsINC Database Search


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MMsINC code: MMs01829593

Type: Neutral
Formula: C₁₆H₈F₃NO₆

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2O)C(=O)C=1c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H8F3NO6/c17-16(18,19)15-11(7-1-3-8(4-2-7)20(24)25)12(22)9-5-6-10(21)13(23)14(9)26-15/h1-6,21,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.68 kcal/mol

Physical Properties
Molecular Weight: 367.235 g/mol	logS: -5.7074	SlogP: 3.9746	Reactive groups: 1

Topological Properties
Globularity: 0.0544379	Sterimol/B1: 2.36544	Sterimol/B2: 4.40255	Sterimol/B3: 4.60224
Sterimol/B4: 4.83971	Sterimol/L: 16.2867

Surface and Volume Properties
Accessible surface: 515.148	Positive charged surface: 211.822	Negative charged surface: 303.327	Volume: 270.75
Hydrophobic surface: 223.894	Hydrophilic surface: 291.254

Pharmacophoric Properties
Hydrogen bond donors: 2	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.