MMsINC Database Search


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MMsINC code: MMs02550565

Type: Neutral
Formula: C₁₄H₈F₃NO₅

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(Oc2ccc(cc2O)C=O)cc1

InChI:

InChI=1/C14H8F3NO5/c15-14(16,17)9-2-4-12(10(6-9)18(21)22)23-13-3-1-8(7-19)5-11(13)20/h1-7,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.354 kcal/mol

Physical Properties
Molecular Weight: 327.214 g/mol	logS: -4.65853	SlogP: 4.2355	Reactive groups: 1

Topological Properties
Globularity: 0.110091	Sterimol/B1: 2.52172	Sterimol/B2: 4.57188	Sterimol/B3: 5.24416
Sterimol/B4: 5.29032	Sterimol/L: 14.2795

Surface and Volume Properties
Accessible surface: 499.232	Positive charged surface: 197.55	Negative charged surface: 301.682	Volume: 248
Hydrophobic surface: 210.925	Hydrophilic surface: 288.307

Pharmacophoric Properties
Hydrogen bond donors: 1	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.