MMsINC Database Search


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MMsINC code: MMs02741941

Type: Neutral
Formula: C₁₈H₁₆O₇

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.636 kcal/mol

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

Topological Properties
Globularity: 0.0162627	Sterimol/B1: 2.47267	Sterimol/B2: 3.04273	Sterimol/B3: 5.02272
Sterimol/B4: 5.84163	Sterimol/L: 18.402

Surface and Volume Properties
Accessible surface: 564.792	Positive charged surface: 393.302	Negative charged surface: 171.49	Volume: 305.125
Hydrophobic surface: 428.699	Hydrophilic surface: 136.093

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.