MMsINC Database Search


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MMsINC code: MMs01445866

Type: Neutral
Formula: C₁₇H₁₇ClFNO₂

SMILES:

Clc1cc(C)c(OCC(=O)NC(C)c2ccc(F)cc2)cc1

InChI:

InChI=1/C17H17ClFNO2/c1-11-9-14(18)5-8-16(11)22-10-17(21)20-12(2)13-3-6-15(19)7-4-13/h3-9,12H,10H2,1-2H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1398 kcal/mol

Physical Properties
Molecular Weight: 321.779 g/mol	logS: -4.89268	SlogP: 4.13922	Reactive groups: 0

Topological Properties
Globularity: 0.0459278	Sterimol/B1: 1.969	Sterimol/B2: 2.90847	Sterimol/B3: 4.41725
Sterimol/B4: 6.77195	Sterimol/L: 17.9877

Surface and Volume Properties
Accessible surface: 577.445	Positive charged surface: 293.946	Negative charged surface: 283.499	Volume: 296.25
Hydrophobic surface: 518.093	Hydrophilic surface: 59.352

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.