MMsINC Database Search


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MMsINC code: MMs00188727

Type: Neutral
Formula: C₁₉H₁₂F₃NO₅

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(Oc2cc3OC(=O)C4=C(CCC4)c3cc2)cc1

InChI:

InChI=1/C19H12F3NO5/c20-19(21,22)10-4-7-16(15(8-10)23(25)26)27-11-5-6-13-12-2-1-3-14(12)18(24)28-17(13)9-11/h4-9H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.644 kcal/mol

Physical Properties
Molecular Weight: 391.301 g/mol	logS: -7.16102	SlogP: 5.5739	Reactive groups: 0

Topological Properties
Globularity: 0.0853626	Sterimol/B1: 3.46411	Sterimol/B2: 3.84445	Sterimol/B3: 4.95628
Sterimol/B4: 6.77387	Sterimol/L: 16.1594

Surface and Volume Properties
Accessible surface: 585.613	Positive charged surface: 255.994	Negative charged surface: 329.619	Volume: 309.375
Hydrophobic surface: 340.192	Hydrophilic surface: 245.421

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.