MMsINC Database Search


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MMsINC code: MMs01664972

Type: Neutral
Formula: C₁₉H₁₈F₃NO₂

SMILES:

Fc1ccccc1C1(CCCC1)C(=O)Nc1ccc(OC(F)F)cc1

InChI:

InChI=1/C19H18F3NO2/c20-16-6-2-1-5-15(16)19(11-3-4-12-19)17(24)23-13-7-9-14(10-8-13)25-18(21)22/h1-2,5-10,18H,3-4,11-12H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.658 kcal/mol

Physical Properties
Molecular Weight: 349.352 g/mol	logS: -5.17751	SlogP: 5.2975	Reactive groups: 0

Topological Properties
Globularity: 0.109802	Sterimol/B1: 2.57453	Sterimol/B2: 3.52113	Sterimol/B3: 4.31174
Sterimol/B4: 8.13227	Sterimol/L: 16.0103

Surface and Volume Properties
Accessible surface: 559.666	Positive charged surface: 301.606	Negative charged surface: 258.06	Volume: 308.625
Hydrophobic surface: 450.553	Hydrophilic surface: 109.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.