MMsINC Database Search


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MMsINC code: MMs01791476

Type: Neutral
Formula: C₂₂H₁₅ClFNO₃

SMILES:

Clc1cccc(F)c1CN1Cc2c3OC(=O)c4c(-c3ccc2OC1)cccc4

InChI:

InChI=1/C22H15ClFNO3/c23-18-6-3-7-19(24)16(18)10-25-11-17-20(27-12-25)9-8-14-13-4-1-2-5-15(13)22(26)28-21(14)17/h1-9H,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4523 kcal/mol

Physical Properties
Molecular Weight: 395.817 g/mol	logS: -7.2649	SlogP: 5.5636	Reactive groups: 0

Topological Properties
Globularity: 0.0500429	Sterimol/B1: 3.54001	Sterimol/B2: 4.26526	Sterimol/B3: 4.38688
Sterimol/B4: 5.23118	Sterimol/L: 18.4096

Surface and Volume Properties
Accessible surface: 598.235	Positive charged surface: 295.947	Negative charged surface: 291.596	Volume: 342.5
Hydrophobic surface: 513.28	Hydrophilic surface: 84.955

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.