MMsINC Database Search


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MMsINC code: MMs03091133

Type: Neutral
Formula: C₂₀H₁₄O₆

SMILES:

OC12C3c4c(C(=O)CC3O)c(O)ccc4-c3c1c(C(=O)C=C2)c(O)cc3

InChI:

InChI=1/C20H14O6/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/h1-6,14,19,21-22,25-26H,7H2/t14-,19+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.264 kcal/mol

Physical Properties
Molecular Weight: 350.326 g/mol	logS: -4.00951	SlogP: 2.0609	Reactive groups: 1

Topological Properties
Globularity: 0.0675582	Sterimol/B1: 2.58562	Sterimol/B2: 3.48707	Sterimol/B3: 3.48879
Sterimol/B4: 8.16259	Sterimol/L: 13.3675

Surface and Volume Properties
Accessible surface: 504.5	Positive charged surface: 294.317	Negative charged surface: 202.831	Volume: 296.75
Hydrophobic surface: 275.872	Hydrophilic surface: 228.628

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.