MMsINC Database Search


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MMsINC code: MMs02348112

Type: Neutral
Formula: C₁₈H₁₆O₇

SMILES:

O1c2c(c(O)c(OC)c(OC)c2OC)C(=O)C=C1c1ccc(O)cc1

InChI:

InChI=1/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.987 kcal/mol

Physical Properties
Molecular Weight: 344.319 g/mol	logS: -3.97573	SlogP: 2.7398	Reactive groups: 1

Topological Properties
Globularity: 0.035222	Sterimol/B1: 2.52273	Sterimol/B2: 3.83189	Sterimol/B3: 4.08957
Sterimol/B4: 6.7811	Sterimol/L: 16.66

Surface and Volume Properties
Accessible surface: 551.538	Positive charged surface: 391.039	Negative charged surface: 160.499	Volume: 307
Hydrophobic surface: 407.619	Hydrophilic surface: 143.919

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.