MMsINC Database Search


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MMsINC code: MMs02216183

Type: Neutral
Formula: C₁₇H₁₇ClFNO₂

SMILES:

Clc1cc(C(C)C)c(OC(=O)Nc2ccc(F)cc2)cc1C

InChI:

InChI=1/C17H17ClFNO2/c1-10(2)14-9-15(18)11(3)8-16(14)22-17(21)20-13-6-4-12(19)5-7-13/h4-10H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5184 kcal/mol

Physical Properties
Molecular Weight: 321.779 g/mol	logS: -5.77677	SlogP: 5.52182	Reactive groups: 0

Topological Properties
Globularity: 0.103646	Sterimol/B1: 2.10515	Sterimol/B2: 3.39023	Sterimol/B3: 3.61817
Sterimol/B4: 8.57402	Sterimol/L: 15.5967

Surface and Volume Properties
Accessible surface: 558.953	Positive charged surface: 293.402	Negative charged surface: 265.551	Volume: 296.125
Hydrophobic surface: 479.171	Hydrophilic surface: 79.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.