MMsINC Database Search


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MMsINC code: MMs00043029

Type: Neutral
Formula: C₁₅H₁₁ClF₃NO₃

SMILES:

Clc1cc(cnc1Oc1ccc(cc1)C(OCC)=O)C(F)(F)F

InChI:

InChI=1/C15H11ClF3NO3/c1-2-22-14(21)9-3-5-11(6-4-9)23-13-12(16)7-10(8-20-13)15(17,18)19/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0742 kcal/mol

Physical Properties
Molecular Weight: 345.704 g/mol	logS: -4.72049	SlogP: 5.0343	Reactive groups: 0

Topological Properties
Globularity: 0.0603628	Sterimol/B1: 2.31484	Sterimol/B2: 3.84108	Sterimol/B3: 5.16985
Sterimol/B4: 5.84028	Sterimol/L: 17.4788

Surface and Volume Properties
Accessible surface: 559.809	Positive charged surface: 263.838	Negative charged surface: 295.971	Volume: 277.25
Hydrophobic surface: 388.067	Hydrophilic surface: 171.742

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.