MMsINC Database Search


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MMsINC code: MMs01356857

Type: Neutral
Formula: C₂₂H₁₅FO₄

SMILES:

Fc1ccc(cc1)C(=O)CCC(Oc1cc2c3c(oc2cc1)cccc3)=O

InChI:

InChI=1/C22H15FO4/c23-15-7-5-14(6-8-15)19(24)10-12-22(25)26-16-9-11-21-18(13-16)17-3-1-2-4-20(17)27-21/h1-9,11,13H,10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5581 kcal/mol

Physical Properties
Molecular Weight: 362.356 g/mol	logS: -7.18112	SlogP: 5.2936	Reactive groups: 0

Topological Properties
Globularity: 0.0388794	Sterimol/B1: 2.43063	Sterimol/B2: 2.57145	Sterimol/B3: 4.47057
Sterimol/B4: 7.94932	Sterimol/L: 19.2864

Surface and Volume Properties
Accessible surface: 621.45	Positive charged surface: 321.782	Negative charged surface: 289.237	Volume: 332.375
Hydrophobic surface: 543.297	Hydrophilic surface: 78.153

Pharmacophoric Properties
Hydrogen bond donors: 0	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.