MMsINC Database Search


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MMsINC code: MMs02138936

Type: Neutral
Formula: C₁₇H₁₇ClFNO₂

SMILES:

Clc1cccc(F)c1NC(OCc1ccc(cc1)C(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8831 kcal/mol

Physical Properties
Molecular Weight: 321.779 g/mol	logS: -5.96532	SlogP: 5.6176	Reactive groups: 0

Topological Properties
Globularity: 0.0413462	Sterimol/B1: 2.69946	Sterimol/B2: 4.17215	Sterimol/B3: 4.63611
Sterimol/B4: 4.65211	Sterimol/L: 18.6062

Surface and Volume Properties
Accessible surface: 578.931	Positive charged surface: 312.05	Negative charged surface: 266.881	Volume: 297.375
Hydrophobic surface: 480.91	Hydrophilic surface: 98.021

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.