MMsINC Database Search


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MMsINC code: MMs03084636

Type: Neutral
Formula: C₁₄H₁₁ClF₃NO₂

SMILES:

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

InChI:

InChI=1/C14H11ClF3NO2/c1-2-3-6-13(14(16,17)18)10-7-9(15)4-5-11(10)19-12(20)8-21-13/h4-5,7H,2,8H2,1H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.269 kcal/mol

Physical Properties
Molecular Weight: 317.694 g/mol	logS: -5.43356	SlogP: 4.21111	Reactive groups: 0

Topological Properties
Globularity: 0.248657	Sterimol/B1: 3.02253	Sterimol/B2: 4.83245	Sterimol/B3: 5.10571
Sterimol/B4: 6.22571	Sterimol/L: 12.8411

Surface and Volume Properties
Accessible surface: 485.046	Positive charged surface: 223.48	Negative charged surface: 261.566	Volume: 253.5
Hydrophobic surface: 302.374	Hydrophilic surface: 182.672

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.