MMsINC Database Search


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MMsINC code: MMs01557884

Type: Neutral
Formula: C₁₇H₁₄ClF₂NO₃

SMILES:

Clc1cc(F)c(F)cc1C(OC(C(=O)NCc1ccccc1)C)=O

InChI:

InChI=1/C17H14ClF2NO3/c1-10(16(22)21-9-11-5-3-2-4-6-11)24-17(23)12-7-14(19)15(20)8-13(12)18/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9693 kcal/mol

Physical Properties
Molecular Weight: 353.752 g/mol	logS: -5.35854	SlogP: 3.7463	Reactive groups: 0

Topological Properties
Globularity: 0.0589323	Sterimol/B1: 2.1734	Sterimol/B2: 3.88558	Sterimol/B3: 5.31846
Sterimol/B4: 5.74338	Sterimol/L: 18.7561

Surface and Volume Properties
Accessible surface: 597.697	Positive charged surface: 289.996	Negative charged surface: 307.701	Volume: 301.875
Hydrophobic surface: 506.53	Hydrophilic surface: 91.167

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.