MMsINC Database Search


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MMsINC code: MMs01266773

Type: Neutral
Formula: C₁₆H₁₀ClF₃O₄

SMILES:

Clc1cccc(F)c1C(OCC(=O)c1ccc(OC(F)F)cc1)=O

InChI:

InChI=1/C16H10ClF3O4/c17-11-2-1-3-12(18)14(11)15(22)23-8-13(21)9-4-6-10(7-5-9)24-16(19)20/h1-7,16H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2511 kcal/mol

Physical Properties
Molecular Weight: 358.699 g/mol	logS: -5.02938	SlogP: 4.5401	Reactive groups: 0

Topological Properties
Globularity: 0.0443332	Sterimol/B1: 3.88569	Sterimol/B2: 3.92108	Sterimol/B3: 4.2074
Sterimol/B4: 4.75207	Sterimol/L: 18.5141

Surface and Volume Properties
Accessible surface: 557.201	Positive charged surface: 231.832	Negative charged surface: 325.369	Volume: 283.625
Hydrophobic surface: 402.15	Hydrophilic surface: 155.051

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.