MMsINC Database Search


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MMsINC code: MMs02742024

Type: Neutral
Formula: C₁₈H₁₆O₈

SMILES:

O1c2c(c(O)c(OC)c(O)c2OC)C(=O)C=C1c1cc(O)c(OC)cc1

InChI:

InChI=1/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.323 kcal/mol

Physical Properties
Molecular Weight: 360.318 g/mol	logS: -3.61378	SlogP: 2.4454	Reactive groups: 1

Topological Properties
Globularity: 0.0232528	Sterimol/B1: 2.97343	Sterimol/B2: 3.0069	Sterimol/B3: 4.62683
Sterimol/B4: 6.24184	Sterimol/L: 18.4217

Surface and Volume Properties
Accessible surface: 580.062	Positive charged surface: 418.65	Negative charged surface: 161.412	Volume: 310
Hydrophobic surface: 394.891	Hydrophilic surface: 185.171

Pharmacophoric Properties
Hydrogen bond donors: 3	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.