MMsINC Database Search


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MMsINC code: MMs03806593

Type: Neutral
Formula: C₁₇H₁₃ClF₃NO₃

SMILES:

Clc1cc2c(NC(OC2(OCCc2ccccc2)C(F)(F)F)=O)cc1

InChI:

InChI=1/C17H13ClF3NO3/c18-12-6-7-14-13(10-12)16(17(19,20)21,25-15(23)22-14)24-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7734 kcal/mol

Physical Properties
Molecular Weight: 371.742 g/mol	logS: -5.63144	SlogP: 5.60787	Reactive groups: 0

Topological Properties
Globularity: 0.177734	Sterimol/B1: 3.07584	Sterimol/B2: 5.13172	Sterimol/B3: 5.2954
Sterimol/B4: 5.32593	Sterimol/L: 13.05

Surface and Volume Properties
Accessible surface: 559.279	Positive charged surface: 227.83	Negative charged surface: 331.449	Volume: 299.625
Hydrophobic surface: 389.66	Hydrophilic surface: 169.619

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.