MMsINC Database Search


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MMsINC code: MMs01358018

Type: Neutral
Formula: C₁₅H₁₀F₃NO₅

SMILES:

FC(F)(F)Oc1ccc(cc1)C(OCc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C15H10F3NO5/c16-15(17,18)24-13-7-3-11(4-8-13)14(20)23-9-10-1-5-12(6-2-10)19(21)22/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2389 kcal/mol

Physical Properties
Molecular Weight: 341.241 g/mol	logS: -5.51407	SlogP: 4.5367	Reactive groups: 0

Topological Properties
Globularity: 0.0528434	Sterimol/B1: 2.42011	Sterimol/B2: 4.37705	Sterimol/B3: 4.54945
Sterimol/B4: 4.81477	Sterimol/L: 16.8373

Surface and Volume Properties
Accessible surface: 543.604	Positive charged surface: 209.601	Negative charged surface: 334.002	Volume: 270.125
Hydrophobic surface: 299.591	Hydrophilic surface: 244.013

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.