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MMsINC code: MMs03068284

Type: Ionized
Formula: C₁₇H₁₁F₃NO₃-

SMILES:

FC(F)(F)Oc1cc2c([nH]c(-c3ccccc3)c2CC(=O)[O-])cc1

InChI:

InChI=1/C17H12F3NO3/c18-17(19,20)24-11-6-7-14-12(8-11)13(9-15(22)23)16(21-14)10-4-2-1-3-5-10/h1-8,21H,9H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1108 kcal/mol

Physical Properties
Molecular Weight: 334.273 g/mol	logS: -5.55061	SlogP: 3.44577	Reactive groups: 0

Topological Properties
Globularity: 0.0422081	Sterimol/B1: 2.80258	Sterimol/B2: 3.13312	Sterimol/B3: 3.77408
Sterimol/B4: 6.08039	Sterimol/L: 16.3908

Surface and Volume Properties
Accessible surface: 524.052	Positive charged surface: 213.817	Negative charged surface: 305.671	Volume: 277.75
Hydrophobic surface: 311.693	Hydrophilic surface: 212.359

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs03068283
PUBCHEM-ZINC03746186