MMsINC Database Search


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MMsINC code: MMs00680380

Type: Neutral
Formula: C₁₉H₁₄F₃NO₅

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(Oc2ccc3c(OC(=O)C(C)=C3C)c2C)cc1

InChI:

InChI=1/C19H14F3NO5/c1-9-10(2)18(24)28-17-11(3)15(7-5-13(9)17)27-16-6-4-12(19(20,21)22)8-14(16)23(25)26/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.182 kcal/mol

Physical Properties
Molecular Weight: 393.317 g/mol	logS: -6.90831	SlogP: 5.73822	Reactive groups: 0

Topological Properties
Globularity: 0.128877	Sterimol/B1: 2.2642	Sterimol/B2: 4.89702	Sterimol/B3: 5.30142
Sterimol/B4: 6.4573	Sterimol/L: 15.8152

Surface and Volume Properties
Accessible surface: 578.977	Positive charged surface: 244.099	Negative charged surface: 334.877	Volume: 321.5
Hydrophobic surface: 348.366	Hydrophilic surface: 230.611

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.