MMsINC Database Search


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MMsINC code: MMs02872099

Type: Neutral
Formula: C₂₂H₂₁ClFNO₂

SMILES:

Clc1cc(cc(OCC)c1OCc1cc(F)ccc1)CNc1ccccc1

InChI:

InChI=1/C22H21ClFNO2/c1-2-26-21-13-17(14-25-19-9-4-3-5-10-19)12-20(23)22(21)27-15-16-7-6-8-18(24)11-16/h3-13,25H,2,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1143 kcal/mol

Physical Properties
Molecular Weight: 385.866 g/mol	logS: -6.17438	SlogP: 6.6017	Reactive groups: 0

Topological Properties
Globularity: 0.0395491	Sterimol/B1: 2.41539	Sterimol/B2: 3.3906	Sterimol/B3: 3.91277
Sterimol/B4: 9.5414	Sterimol/L: 20.4217

Surface and Volume Properties
Accessible surface: 668.704	Positive charged surface: 372.297	Negative charged surface: 296.406	Volume: 365
Hydrophobic surface: 613.725	Hydrophilic surface: 54.979

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.