MMsINC Database Search


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MMsINC code: MMs01323699

Type: Neutral
Formula: C₁₆H₁₂ClF₂NO₄

SMILES:

Clc1cc(F)c(F)cc1C(OCC(=O)Nc1cc(OC)ccc1)=O

InChI:

InChI=1/C16H12ClF2NO4/c1-23-10-4-2-3-9(5-10)20-15(21)8-24-16(22)11-6-13(18)14(19)7-12(11)17/h2-7H,8H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0891 kcal/mol

Physical Properties
Molecular Weight: 355.724 g/mol	logS: -5.13767	SlogP: 3.4223	Reactive groups: 0

Topological Properties
Globularity: 0.0153313	Sterimol/B1: 2.02272	Sterimol/B2: 3.67564	Sterimol/B3: 4.5938
Sterimol/B4: 4.71901	Sterimol/L: 19.0493

Surface and Volume Properties
Accessible surface: 576.798	Positive charged surface: 309.028	Negative charged surface: 267.77	Volume: 290.375
Hydrophobic surface: 489.964	Hydrophilic surface: 86.834

Pharmacophoric Properties
Hydrogen bond donors: 1	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.