MMsINC Database Search


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MMsINC code: MMs01818850

Type: Neutral
Formula: C₂₂H₂₀ClFO₅

SMILES:

Clc1cc2c(OC(=O)C(CCC(OCC)=O)=C2C)cc1OCc1ccc(F)cc1

InChI:

InChI=1/C22H20ClFO5/c1-3-27-21(25)9-8-16-13(2)17-10-18(23)20(11-19(17)29-22(16)26)28-12-14-4-6-15(24)7-5-14/h4-7,10-11H,3,8-9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6445 kcal/mol

Physical Properties
Molecular Weight: 418.848 g/mol	logS: -6.45776	SlogP: 5.3603	Reactive groups: 1

Topological Properties
Globularity: 0.0379754	Sterimol/B1: 2.53874	Sterimol/B2: 2.61551	Sterimol/B3: 5.22081
Sterimol/B4: 6.45207	Sterimol/L: 23.1289

Surface and Volume Properties
Accessible surface: 698.447	Positive charged surface: 377.442	Negative charged surface: 321.005	Volume: 372.375
Hydrophobic surface: 578.116	Hydrophilic surface: 120.331

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: 1

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Ions/Tautomers related molecules: no related molecules available.