MMsINC Database Search


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MMsINC code: MMs03538370

Type: Neutral
Formula: C₂₀H₁₆O₆

SMILES:

OC12C3c4c(C(=O)CC3O)c(O)ccc4-c3c1c(C(=O)CC2)c(O)cc3

InChI:

InChI=1/C20H16O6/c21-10-3-1-8-9-2-4-11(22)17-12(23)5-6-20(26,18(9)17)19-14(25)7-13(24)16(10)15(8)19/h1-4,14,19,21-22,25-26H,5-7H2/t14-,19+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.578 kcal/mol

Physical Properties
Molecular Weight: 352.342 g/mol	logS: -3.58738	SlogP: 2.2849	Reactive groups: 0

Topological Properties
Globularity: 0.0712243	Sterimol/B1: 2.46243	Sterimol/B2: 3.32073	Sterimol/B3: 3.46994
Sterimol/B4: 8.18088	Sterimol/L: 13.2959

Surface and Volume Properties
Accessible surface: 503.987	Positive charged surface: 311.68	Negative charged surface: 184.111	Volume: 300.75
Hydrophobic surface: 291.682	Hydrophilic surface: 212.305

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.