MMsINC Database Search


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MMsINC code: MMs00369151

Type: Neutral
Formula: C₂₅H₁₆O₆

SMILES:

O1c2c(cccc2)C(O)=C(C(C=2C(Oc3c(cccc3)C=2O)=O)c2ccccc2)C1=O

InChI:

InChI=1/C25H16O6/c26-22-15-10-4-6-12-17(15)30-24(28)20(22)19(14-8-2-1-3-9-14)21-23(27)16-11-5-7-13-18(16)31-25(21)29/h1-13,19,26-27H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.132 kcal/mol

Physical Properties
Molecular Weight: 412.397 g/mol	logS: -7.02273	SlogP: 4.5468	Reactive groups: 0

Topological Properties
Globularity: 0.205529	Sterimol/B1: 2.53658	Sterimol/B2: 2.98283	Sterimol/B3: 5.38119
Sterimol/B4: 10.6548	Sterimol/L: 14.3887

Surface and Volume Properties
Accessible surface: 609.786	Positive charged surface: 332.475	Negative charged surface: 277.311	Volume: 364.375
Hydrophobic surface: 489.987	Hydrophilic surface: 119.799

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.