MMsINC Database Search


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MMsINC code: MMs03806044

Type: Neutral
Formula: C₁₈H₁₁ClF₃NO₂

SMILES:

Clc1cc2c(NC(=O)COC2(C#Cc2ccccc2)C(F)(F)F)cc1

InChI:

InChI=1/C18H11ClF3NO2/c19-13-6-7-15-14(10-13)17(18(20,21)22,25-11-16(24)23-15)9-8-12-4-2-1-3-5-12/h1-7,10H,11H2,(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.866 kcal/mol

Physical Properties
Molecular Weight: 365.738 g/mol	logS: -6.36543	SlogP: 4.84941	Reactive groups: 0

Topological Properties
Globularity: 0.242244	Sterimol/B1: 3.87636	Sterimol/B2: 4.59587	Sterimol/B3: 5.19148
Sterimol/B4: 6.18339	Sterimol/L: 13.7502

Surface and Volume Properties
Accessible surface: 557.554	Positive charged surface: 230.548	Negative charged surface: 327.006	Volume: 295
Hydrophobic surface: 401.116	Hydrophilic surface: 156.438

Pharmacophoric Properties
Hydrogen bond donors: 1	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.