MMsINC Database Search


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MMsINC code: MMs02069409

Type: Neutral
Formula: C₂₅H₁₄O₆

SMILES:

O1c2c(C=3OC4=C(C(C=3C1=O)c1ccc(O)cc1)C(Oc1c4cccc1)=O)cccc2

InChI:

InChI=1/C25H14O6/c26-14-11-9-13(10-12-14)19-20-22(15-5-1-3-7-17(15)29-24(20)27)31-23-16-6-2-4-8-18(16)30-25(28)21(19)23/h1-12,19,26H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.396 kcal/mol

Physical Properties
Molecular Weight: 410.381 g/mol	logS: -7.93363	SlogP: 4.1666	Reactive groups: 0

Topological Properties
Globularity: 0.177923	Sterimol/B1: 2.36335	Sterimol/B2: 3.75221	Sterimol/B3: 4.58461
Sterimol/B4: 11.5299	Sterimol/L: 14.3946

Surface and Volume Properties
Accessible surface: 617.145	Positive charged surface: 326.692	Negative charged surface: 290.453	Volume: 360.625
Hydrophobic surface: 468.182	Hydrophilic surface: 148.963

Pharmacophoric Properties
Hydrogen bond donors: 1	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.