MMsINC Database Search


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MMsINC code: MMs02994059

Type: Neutral
Formula: C₁₈H₁₄F₃NO₃

SMILES:

FC(F)(F)C(O)(C(OC)=O)c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C18H14F3NO3/c1-25-16(23)17(24,18(19,20)21)14-12-9-5-6-10-13(12)22-15(14)11-7-3-2-4-8-11/h2-10,22,24H,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.208 kcal/mol

Physical Properties
Molecular Weight: 349.308 g/mol	logS: -5.33214	SlogP: 4.4892	Reactive groups: 1

Topological Properties
Globularity: 0.184291	Sterimol/B1: 2.46109	Sterimol/B2: 2.52382	Sterimol/B3: 5.65201
Sterimol/B4: 9.78899	Sterimol/L: 13.7674

Surface and Volume Properties
Accessible surface: 524.014	Positive charged surface: 289.495	Negative charged surface: 231.685	Volume: 294.125
Hydrophobic surface: 396.55	Hydrophilic surface: 127.464

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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: no related molecules available.