MMsINC Database Search


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MMsINC code: MMs00639928

Type: Neutral
Formula: C₂₂H₂₁ClFNO₃

SMILES:

Clc1cc(cc(OCC)c1OCc1ccccc1F)CNc1ccc(O)cc1

InChI:

InChI=1/C22H21ClFNO3/c1-2-27-21-12-15(13-25-17-7-9-18(26)10-8-17)11-19(23)22(21)28-14-16-5-3-4-6-20(16)24/h3-12,25-26H,2,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5767 kcal/mol

Physical Properties
Molecular Weight: 401.865 g/mol	logS: -5.81243	SlogP: 6.3073	Reactive groups: 0

Topological Properties
Globularity: 0.0550117	Sterimol/B1: 2.42163	Sterimol/B2: 3.97238	Sterimol/B3: 4.1333
Sterimol/B4: 9.5385	Sterimol/L: 20.9819

Surface and Volume Properties
Accessible surface: 697.634	Positive charged surface: 401.302	Negative charged surface: 296.332	Volume: 373.75
Hydrophobic surface: 600.763	Hydrophilic surface: 96.871

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.