MMsINC Database Search


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MMsINC code: MMs02287673

Type: Neutral
Formula: C₁₉H₁₄O₈

SMILES:

O1c2c(C(=O)C(OC)=C1c1cc3OCOc3cc1)c(OC)c1OCOc1c2

InChI:

InChI=1/C19H14O8/c1-21-18-14-12(6-13-17(18)26-8-25-13)27-16(19(22-2)15(14)20)9-3-4-10-11(5-9)24-7-23-10/h3-6H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.519 kcal/mol

Physical Properties
Molecular Weight: 370.313 g/mol	logS: -4.59548	SlogP: 2.7429	Reactive groups: 1

Topological Properties
Globularity: 0.0503985	Sterimol/B1: 2.90176	Sterimol/B2: 3.15383	Sterimol/B3: 3.93732
Sterimol/B4: 7.04647	Sterimol/L: 16.6988

Surface and Volume Properties
Accessible surface: 577.622	Positive charged surface: 429.004	Negative charged surface: 148.618	Volume: 313.125
Hydrophobic surface: 432.793	Hydrophilic surface: 144.829

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.