MMsINC Database Search


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MMsINC code: MMs01654244

Type: Neutral
Formula: C₂₀H₁₆O₆

SMILES:

O1c2c(C=C(C(OCc3cc(ccc3OC)C(=O)C)=O)C1=O)cccc2

InChI:

InChI=1/C20H16O6/c1-12(21)13-7-8-17(24-2)15(9-13)11-25-19(22)16-10-14-5-3-4-6-18(14)26-20(16)23/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4354 kcal/mol

Physical Properties
Molecular Weight: 352.342 g/mol	logS: -5.31931	SlogP: 3.21	Reactive groups: 0

Topological Properties
Globularity: 0.0066242	Sterimol/B1: 2.42668	Sterimol/B2: 2.47631	Sterimol/B3: 2.51495
Sterimol/B4: 9.52738	Sterimol/L: 16.9577

Surface and Volume Properties
Accessible surface: 598.057	Positive charged surface: 362.003	Negative charged surface: 236.054	Volume: 322.625
Hydrophobic surface: 470.193	Hydrophilic surface: 127.864

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.