MMsINC Database Search


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MMsINC code: MMs00637739

Type: Neutral
Formula: C₂₅H₁₄O₆

SMILES:

O1c2c(C=C(C(Oc3cc4OC=C(C(=O)c4cc3)c3ccccc3)=O)C1=O)cccc2

InChI:

InChI=1/C25H14O6/c26-23-18-11-10-17(13-22(18)29-14-20(23)15-6-2-1-3-7-15)30-24(27)19-12-16-8-4-5-9-21(16)31-25(19)28/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.952 kcal/mol

Physical Properties
Molecular Weight: 410.381 g/mol	logS: -7.79549	SlogP: 4.2108	Reactive groups: 1

Topological Properties
Globularity: 0.0235062	Sterimol/B1: 2.9368	Sterimol/B2: 3.66071	Sterimol/B3: 4.0248
Sterimol/B4: 4.17469	Sterimol/L: 22.6005

Surface and Volume Properties
Accessible surface: 663.352	Positive charged surface: 339.834	Negative charged surface: 323.518	Volume: 366.125
Hydrophobic surface: 543.37	Hydrophilic surface: 119.982

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.