MMsINC Database Search


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MMsINC code: MMs03418692

Type: Neutral
Formula: C₁₄H₁₃ClF₃NO₃

SMILES:

Clc1cc2c(NC(OC2(OCC=C(C)C)C(F)(F)F)=O)cc1

InChI:

InChI=1/C14H13ClF3NO3/c1-8(2)5-6-21-13(14(16,17)18)10-7-9(15)3-4-11(10)19-12(20)22-13/h3-5,7H,6H2,1-2H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.728 kcal/mol

Physical Properties
Molecular Weight: 335.709 g/mol	logS: -4.9591	SlogP: 5.3314	Reactive groups: 0

Topological Properties
Globularity: 0.178591	Sterimol/B1: 2.28342	Sterimol/B2: 4.46434	Sterimol/B3: 5.92356
Sterimol/B4: 7.0449	Sterimol/L: 12.9676

Surface and Volume Properties
Accessible surface: 517.577	Positive charged surface: 220.031	Negative charged surface: 297.546	Volume: 268.25
Hydrophobic surface: 330.019	Hydrophilic surface: 187.558

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.