MMsINC Database Search


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MMsINC code: MMs00658709

Type: Neutral
Formula: C₂₁H₁₉ClFNO₂

SMILES:

Clc1cc(NCc2cc(OC)c(OCc3cc(F)ccc3)cc2)ccc1

InChI:

InChI=1/C21H19ClFNO2/c1-25-21-11-15(13-24-19-7-3-5-17(22)12-19)8-9-20(21)26-14-16-4-2-6-18(23)10-16/h2-12,24H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5243 kcal/mol

Physical Properties
Molecular Weight: 371.839 g/mol	logS: -5.84717	SlogP: 6.2116	Reactive groups: 0

Topological Properties
Globularity: 0.062094	Sterimol/B1: 2.3227	Sterimol/B2: 3.48563	Sterimol/B3: 4.87428
Sterimol/B4: 6.95627	Sterimol/L: 20.358

Surface and Volume Properties
Accessible surface: 666.058	Positive charged surface: 369.198	Negative charged surface: 296.861	Volume: 349.25
Hydrophobic surface: 630.358	Hydrophilic surface: 35.7

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.