MMsINC Database Search


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MMsINC code: MMs00768784

Type: Neutral
Formula: C₂₅H₁₃FO₅

SMILES:

Fc1cc(ccc1)C1C2=C(OC3=C1C(Oc1c3cccc1)=O)c1c(OC2=O)cccc1

InChI:

InChI=1/C25H13FO5/c26-14-7-5-6-13(12-14)19-20-22(15-8-1-3-10-17(15)29-24(20)27)31-23-16-9-2-4-11-18(16)30-25(28)21(19)23/h1-12,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.757 kcal/mol

Physical Properties
Molecular Weight: 412.372 g/mol	logS: -8.59056	SlogP: 4.6001	Reactive groups: 0

Topological Properties
Globularity: 0.162411	Sterimol/B1: 2.4617	Sterimol/B2: 4.27956	Sterimol/B3: 4.37922
Sterimol/B4: 10.7344	Sterimol/L: 14.4139

Surface and Volume Properties
Accessible surface: 608.293	Positive charged surface: 301.547	Negative charged surface: 306.746	Volume: 355.25
Hydrophobic surface: 510.7	Hydrophilic surface: 97.593

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: 0

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Ions/Tautomers related molecules: no related molecules available.