MMsINC Database Search


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MMsINC code: MMs01973157

Type: Neutral
Formula: C₁₆H₉FO₄

SMILES:

Fc1ccc(cc1)C(Oc1cc2OC(=O)C=Cc2cc1)=O

InChI:

InChI=1/C16H9FO4/c17-12-5-1-11(2-6-12)16(19)20-13-7-3-10-4-8-15(18)21-14(10)9-13/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7426 kcal/mol

Physical Properties
Molecular Weight: 284.242 g/mol	logS: -5.18004	SlogP: 2.9771	Reactive groups: 0

Topological Properties
Globularity: 0.0461453	Sterimol/B1: 2.43358	Sterimol/B2: 2.81782	Sterimol/B3: 3.79513
Sterimol/B4: 6.23477	Sterimol/L: 16.5018

Surface and Volume Properties
Accessible surface: 484.372	Positive charged surface: 230.921	Negative charged surface: 253.451	Volume: 246.125
Hydrophobic surface: 388.002	Hydrophilic surface: 96.37

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.