MMsINC Database Search


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MMsINC code: MMs00486009

Type: Neutral
Formula: C₂₁H₁₃FO₄

SMILES:

Fc1ccc(cc1Oc1ccccc1)C=1Oc2c(cccc2)C(=O)C=1O

InChI:

InChI=1/C21H13FO4/c22-16-11-10-13(12-18(16)25-14-6-2-1-3-7-14)21-20(24)19(23)15-8-4-5-9-17(15)26-21/h1-12,24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.89 kcal/mol

Physical Properties
Molecular Weight: 348.329 g/mol	logS: -6.30026	SlogP: 5.1199	Reactive groups: 1

Topological Properties
Globularity: 0.130755	Sterimol/B1: 2.50524	Sterimol/B2: 3.45101	Sterimol/B3: 4.29614
Sterimol/B4: 9.38831	Sterimol/L: 13.2955

Surface and Volume Properties
Accessible surface: 579.812	Positive charged surface: 309.497	Negative charged surface: 270.314	Volume: 312
Hydrophobic surface: 502.552	Hydrophilic surface: 77.26

Pharmacophoric Properties
Hydrogen bond donors: 1	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.