MMsINC Database Search


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MMsINC code: MMs03724238

Type: Neutral
Formula: C₁₇H₁₇ClF₃NO₂

SMILES:

Clc1cc2c(NC(=O)C(OC2(\C=C\C2CC2)C(F)(F)F)CC)cc1

InChI:

InChI=1/C17H17ClF3NO2/c1-2-14-15(23)22-13-6-5-11(18)9-12(13)16(24-14,17(19,20)21)8-7-10-3-4-10/h5-10,14H,2-4H2,1H3,(H,22,23)/b8-7+/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.977 kcal/mol

Physical Properties
Molecular Weight: 359.775 g/mol	logS: -5.9533	SlogP: 5.5425	Reactive groups: 0

Topological Properties
Globularity: 0.391661	Sterimol/B1: 4.21409	Sterimol/B2: 4.99364	Sterimol/B3: 5.2158
Sterimol/B4: 5.56216	Sterimol/L: 13.126

Surface and Volume Properties
Accessible surface: 541.807	Positive charged surface: 259.884	Negative charged surface: 281.923	Volume: 302.25
Hydrophobic surface: 343.849	Hydrophilic surface: 197.958

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

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.