MMsINC Database Search


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MMsINC code: MMs01922978

Type: Neutral
Formula: C₂₂H₂₀ClFO₅

SMILES:

Clc1cc2c(OC(=O)C(CCC(OCC)=O)=C2C)cc1OCc1ccccc1F

InChI:

InChI=1/C22H20ClFO5/c1-3-27-21(25)9-8-15-13(2)16-10-17(23)20(11-19(16)29-22(15)26)28-12-14-6-4-5-7-18(14)24/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)=91.5951 kcal/mol

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

Topological Properties
Globularity: 0.0276312	Sterimol/B1: 2.3276	Sterimol/B2: 3.34896	Sterimol/B3: 5.25727
Sterimol/B4: 6.41338	Sterimol/L: 22.8503

Surface and Volume Properties
Accessible surface: 690.436	Positive charged surface: 372.199	Negative charged surface: 318.237	Volume: 372.125
Hydrophobic surface: 570.86	Hydrophilic surface: 119.576

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.