MMsINC Database Search


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MMsINC code: MMs00638602

Type: Neutral
Formula: C₂₂H₂₂FNO₃

SMILES:

Fc1cc(ccc1)COc1ccc(cc1OC)CNc1ccc(OC)cc1

InChI:

InChI=1/C22H22FNO3/c1-25-20-9-7-19(8-10-20)24-14-16-6-11-21(22(13-16)26-2)27-15-17-4-3-5-18(23)12-17/h3-13,24H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.856 kcal/mol

Physical Properties
Molecular Weight: 367.42 g/mol	logS: -5.16326	SlogP: 5.5668	Reactive groups: 0

Topological Properties
Globularity: 0.0472059	Sterimol/B1: 3.07244	Sterimol/B2: 3.09735	Sterimol/B3: 4.68013
Sterimol/B4: 6.302	Sterimol/L: 22.4458

Surface and Volume Properties
Accessible surface: 686.901	Positive charged surface: 451.81	Negative charged surface: 235.091	Volume: 357.625
Hydrophobic surface: 642.493	Hydrophilic surface: 44.408

Pharmacophoric Properties
Hydrogen bond donors: 1	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.