MMsINC Database Search


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MMsINC code: MMs02386711

Type: Neutral
Formula: C₂₀H₁₄O₈

SMILES:

O1C(c2c(cccc2)C1=O)(c1c(O)cc(O)cc1O)c1c(O)cc(O)cc1O

InChI:

InChI=1/C20H14O8/c21-9-5-13(23)17(14(24)6-9)20(18-15(25)7-10(22)8-16(18)26)12-4-2-1-3-11(12)19(27)28-20/h1-8,21-26H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.941 kcal/mol

Physical Properties
Molecular Weight: 382.324 g/mol	logS: -3.25311	SlogP: 2.694	Reactive groups: 0

Topological Properties
Globularity: 0.293289	Sterimol/B1: 2.45008	Sterimol/B2: 3.44381	Sterimol/B3: 5.94163
Sterimol/B4: 9.73013	Sterimol/L: 12.6074

Surface and Volume Properties
Accessible surface: 536.263	Positive charged surface: 298.411	Negative charged surface: 237.853	Volume: 316.125
Hydrophobic surface: 294.122	Hydrophilic surface: 242.141

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.