MMsINC Database Search


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MMsINC code: MMs02561328

Type: Neutral
Formula: C₂₁H₁₆F₃NO₅

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(Oc2ccc3c(OC(=O)C4=C3CCCC4)c2C)cc
1

InChI:

InChI=1/C21H16F3NO5/c1-11-17(29-18-8-6-12(21(22,23)24)10-16(18)25(27)28)9-7-14-13-4-2-3-5-15(13)20(26)30-19(11)14/h6-10H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.153 kcal/mol

Physical Properties
Molecular Weight: 419.355 g/mol	logS: -7.83671	SlogP: 6.27242	Reactive groups: 0

Topological Properties
Globularity: 0.108819	Sterimol/B1: 2.53618	Sterimol/B2: 3.42368	Sterimol/B3: 5.40205
Sterimol/B4: 6.75986	Sterimol/L: 16.9218

Surface and Volume Properties
Accessible surface: 603.798	Positive charged surface: 286.475	Negative charged surface: 317.323	Volume: 340
Hydrophobic surface: 374.031	Hydrophilic surface: 229.767

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.