MMsINC Database Search


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MMsINC code: MMs01563827

Type: Neutral
Formula: C₁₇H₁₅ClFNO₃

SMILES:

Clc1cc(F)ccc1C(OC(C(=O)NCc1ccccc1)C)=O

InChI:

InChI=1/C17H15ClFNO3/c1-11(16(21)20-10-12-5-3-2-4-6-12)23-17(22)14-8-7-13(19)9-15(14)18/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2227 kcal/mol

Physical Properties
Molecular Weight: 335.762 g/mol	logS: -5.06356	SlogP: 3.6072	Reactive groups: 0

Topological Properties
Globularity: 0.0589269	Sterimol/B1: 2.20253	Sterimol/B2: 3.78551	Sterimol/B3: 5.11848
Sterimol/B4: 5.73851	Sterimol/L: 18.7478

Surface and Volume Properties
Accessible surface: 587.096	Positive charged surface: 291.685	Negative charged surface: 295.411	Volume: 298.375
Hydrophobic surface: 497.978	Hydrophilic surface: 89.118

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.