MMsINC Database Search


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MMsINC code: MMs00500248

Type: Neutral
Formula: C₁₈H₁₆O₇

SMILES:

O1C(c2c(c(OC)c(OC)cc2)C1=O)CC(=O)c1cc(O)c(O)cc1

InChI:

InChI=1/C18H16O7/c1-23-14-6-4-10-15(25-18(22)16(10)17(14)24-2)8-12(20)9-3-5-11(19)13(21)7-9/h3-7,15,19,21H,8H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.767 kcal/mol

Physical Properties
Molecular Weight: 344.319 g/mol	logS: -3.24704	SlogP: 2.695	Reactive groups: 0

Topological Properties
Globularity: 0.0735831	Sterimol/B1: 2.13141	Sterimol/B2: 3.79836	Sterimol/B3: 3.81517
Sterimol/B4: 7.33768	Sterimol/L: 17.1891

Surface and Volume Properties
Accessible surface: 580.469	Positive charged surface: 392.078	Negative charged surface: 188.391	Volume: 305.125
Hydrophobic surface: 383.355	Hydrophilic surface: 197.114

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.