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MMsINC code: MMs01189173

Type: Neutral
Formula: C₁₉H₁₅F₃NO₃-

SMILES:

FC(F)(F)c1cc(ccc1)Cn1c2c(cc1C(=O)[O-])c(OCC)ccc2

InChI:

InChI=1/C19H16F3NO3/c1-2-26-17-8-4-7-15-14(17)10-16(18(24)25)23(15)11-12-5-3-6-13(9-12)19(20,21)22/h3-10H,2,11H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3237 kcal/mol

Physical Properties
Molecular Weight: 362.327 g/mol	logS: -5.1536	SlogP: 4.0485	Reactive groups: 0

Topological Properties
Globularity: 0.117671	Sterimol/B1: 2.49238	Sterimol/B2: 4.92004	Sterimol/B3: 5.18749
Sterimol/B4: 6.20259	Sterimol/L: 15.1406

Surface and Volume Properties
Accessible surface: 576.151	Positive charged surface: 268.148	Negative charged surface: 302.604	Volume: 314.25
Hydrophobic surface: 365.667	Hydrophilic surface: 210.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01189174
COMGENEX-ZINC06705197