MMsINC Database Search


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MMsINC code: MMs01461844

Type: Neutral
Formula: C₂₀H₁₅FO₅

SMILES:

Fc1ccc(cc1)C(=O)CCCOC(=O)C=1Oc2c(cccc2)C(=O)C=1

InChI:

InChI=1/C20H15FO5/c21-14-9-7-13(8-10-14)16(22)5-3-11-25-20(24)19-12-17(23)15-4-1-2-6-18(15)26-19/h1-2,4,6-10,12H,3,5,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3654 kcal/mol

Physical Properties
Molecular Weight: 354.333 g/mol	logS: -5.66668	SlogP: 3.491	Reactive groups: 1

Topological Properties
Globularity: 0.00384567	Sterimol/B1: 2.37003	Sterimol/B2: 2.38268	Sterimol/B3: 3.43494
Sterimol/B4: 6.2124	Sterimol/L: 20.7987

Surface and Volume Properties
Accessible surface: 623.46	Positive charged surface: 333.951	Negative charged surface: 289.51	Volume: 319.25
Hydrophobic surface: 504.046	Hydrophilic surface: 119.414

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.