MMsINC Database Search


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MMsINC code: MMs02688932

Type: Neutral
Formula: C₁₉H₁₇ClFNO

SMILES:

Clc1c2c(NC(C3C2C=CC3)c2ccc(F)cc2)c(OC)cc1

InChI:

InChI=1/C19H17ClFNO/c1-23-16-10-9-15(20)17-13-3-2-4-14(13)18(22-19(16)17)11-5-7-12(21)8-6-11/h2-3,5-10,13-14,18,22H,4H2,1H3/t13-,14+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.731 kcal/mol

Physical Properties
Molecular Weight: 329.802 g/mol	logS: -4.70023	SlogP: 5.4097	Reactive groups: 0

Topological Properties
Globularity: 0.296932	Sterimol/B1: 2.34038	Sterimol/B2: 2.43086	Sterimol/B3: 6.3343
Sterimol/B4: 8.72525	Sterimol/L: 12.5579

Surface and Volume Properties
Accessible surface: 524.274	Positive charged surface: 305.422	Negative charged surface: 218.851	Volume: 300.5
Hydrophobic surface: 471.181	Hydrophilic surface: 53.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.