MMsINC Database Search


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MMsINC code: MMs01633008

Type: Neutral
Formula: C₁₇H₁₇ClFNO₂

SMILES:

Clc1cc(C)c(OCC(=O)Nc2cc(F)ccc2C)c(c1)C

InChI:

InChI=1/C17H17ClFNO2/c1-10-4-5-14(19)8-15(10)20-16(21)9-22-17-11(2)6-13(18)7-12(17)3/h4-8H,9H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5492 kcal/mol

Physical Properties
Molecular Weight: 321.779 g/mol	logS: -4.94237	SlogP: 4.42186	Reactive groups: 0

Topological Properties
Globularity: 0.07671	Sterimol/B1: 2.51517	Sterimol/B2: 2.52876	Sterimol/B3: 4.99723
Sterimol/B4: 6.38891	Sterimol/L: 17.4279

Surface and Volume Properties
Accessible surface: 565.248	Positive charged surface: 288.534	Negative charged surface: 276.715	Volume: 297.875
Hydrophobic surface: 529.045	Hydrophilic surface: 36.203

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.