MMsINC Database Search


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MMsINC code: MMs02719249

Type: Neutral
Formula: C₂₀H₁₈O₇

SMILES:

o1c2c(cc(OCC(=O)c3ccc(O)cc3O)cc2)c(C(OCC)=O)c1C

InChI:

InChI=1/C20H18O7/c1-3-25-20(24)19-11(2)27-18-7-5-13(9-15(18)19)26-10-17(23)14-6-4-12(21)8-16(14)22/h4-9,21-22H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1513 kcal/mol

Physical Properties
Molecular Weight: 370.357 g/mol	logS: -5.27827	SlogP: 3.59082	Reactive groups: 0

Topological Properties
Globularity: 0.0199887	Sterimol/B1: 2.12936	Sterimol/B2: 2.36982	Sterimol/B3: 4.75875
Sterimol/B4: 8.398	Sterimol/L: 18.8578

Surface and Volume Properties
Accessible surface: 649.493	Positive charged surface: 382.568	Negative charged surface: 261.171	Volume: 334.875
Hydrophobic surface: 451.026	Hydrophilic surface: 198.467

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.