MMsINC Database Search


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MMsINC code: MMs01237028

Type: Neutral
Formula: C₁₆H₁₁ClF₃NO₃

SMILES:

Clc1ccc(NC(=O)C2Oc3c(OC2)cccc3)cc1C(F)(F)F

InChI:

InChI=1/C16H11ClF3NO3/c17-11-6-5-9(7-10(11)16(18,19)20)21-15(22)14-8-23-12-3-1-2-4-13(12)24-14/h1-7,14H,8H2,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4327 kcal/mol

Physical Properties
Molecular Weight: 357.715 g/mol	logS: -5.42175	SlogP: 4.4488	Reactive groups: 0

Topological Properties
Globularity: 0.0420426	Sterimol/B1: 3.20798	Sterimol/B2: 3.52401	Sterimol/B3: 3.52405
Sterimol/B4: 4.3283	Sterimol/L: 17.4291

Surface and Volume Properties
Accessible surface: 550.837	Positive charged surface: 239.964	Negative charged surface: 310.873	Volume: 281
Hydrophobic surface: 398.313	Hydrophilic surface: 152.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.