MMsINC Database Search


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MMsINC code: MMs01537965

Type: Neutral
Formula: C₁₇H₁₅ClFNO₃

SMILES:

Clc1cc(C(=O)C)c(OCC(=O)Nc2cc(F)c(cc2)C)cc1

InChI:

InChI=1/C17H15ClFNO3/c1-10-3-5-13(8-15(10)19)20-17(22)9-23-16-6-4-12(18)7-14(16)11(2)21/h3-8H,9H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3288 kcal/mol

Physical Properties
Molecular Weight: 335.762 g/mol	logS: -4.9337	SlogP: 4.00762	Reactive groups: 0

Topological Properties
Globularity: 0.0157683	Sterimol/B1: 2.67577	Sterimol/B2: 2.75027	Sterimol/B3: 4.34853
Sterimol/B4: 5.78083	Sterimol/L: 18.3191

Surface and Volume Properties
Accessible surface: 576.378	Positive charged surface: 302.117	Negative charged surface: 274.261	Volume: 300.25
Hydrophobic surface: 497.671	Hydrophilic surface: 78.707

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.