MMsINC Database Search


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MMsINC code: MMs00669994

Type: Neutral
Formula: C₂₀H₁₂F₃NO₄

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(Oc2ccc(cc2)C(=O)c2ccccc2)cc1

InChI:

InChI=1/C20H12F3NO4/c21-20(22,23)15-8-11-18(17(12-15)24(26)27)28-16-9-6-14(7-10-16)19(25)13-4-2-1-3-5-13/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.491 kcal/mol

Physical Properties
Molecular Weight: 387.313 g/mol	logS: -7.08718	SlogP: 5.9484	Reactive groups: 0

Topological Properties
Globularity: 0.0687768	Sterimol/B1: 2.4105	Sterimol/B2: 4.83286	Sterimol/B3: 4.96093
Sterimol/B4: 5.74701	Sterimol/L: 17.4207

Surface and Volume Properties
Accessible surface: 589.164	Positive charged surface: 227.773	Negative charged surface: 361.39	Volume: 318.75
Hydrophobic surface: 372.918	Hydrophilic surface: 216.246

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.