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MMsINC code: MMs01207707

Type: Neutral
Formula: C₁₉H₁₅F₃NO₃-

SMILES:

FC(F)(F)c1cc(ccc1)C(CC(=O)[O-])c1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C19H16F3NO3/c1-26-13-5-6-17-15(8-13)16(10-23-17)14(9-18(24)25)11-3-2-4-12(7-11)19(20,21)22/h2-8,10,14,23H,9H2,1H3,(H,24,25)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7199 kcal/mol

Physical Properties
Molecular Weight: 362.327 g/mol	logS: -4.59741	SlogP: 3.7787	Reactive groups: 0

Topological Properties
Globularity: 0.19492	Sterimol/B1: 3.71795	Sterimol/B2: 4.37812	Sterimol/B3: 6.17665
Sterimol/B4: 6.46647	Sterimol/L: 14.6234

Surface and Volume Properties
Accessible surface: 576.205	Positive charged surface: 283.119	Negative charged surface: 289.798	Volume: 313.75
Hydrophobic surface: 338.588	Hydrophilic surface: 237.617

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

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

MMs01207708
COMGENEX-ZINC06775536