MMsINC Database Search


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MMsINC code: MMs01824947

Type: Neutral
Formula: C₂₀H₁₄F₃NO₅

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(Oc2ccc3c(OC(=O)C4=C3CCC4)c2C)cc1

InChI:

InChI=1/C20H14F3NO5/c1-10-16(8-6-13-12-3-2-4-14(12)19(25)29-18(10)13)28-17-7-5-11(20(21,22)23)9-15(17)24(26)27/h5-9H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.369 kcal/mol

Physical Properties
Molecular Weight: 405.328 g/mol	logS: -7.32149	SlogP: 5.88232	Reactive groups: 0

Topological Properties
Globularity: 0.112378	Sterimol/B1: 3.12499	Sterimol/B2: 3.35906	Sterimol/B3: 6.00566
Sterimol/B4: 6.5786	Sterimol/L: 16.2568

Surface and Volume Properties
Accessible surface: 593.125	Positive charged surface: 270.723	Negative charged surface: 322.401	Volume: 326.25
Hydrophobic surface: 359.635	Hydrophilic surface: 233.49

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.