MMsINC Database Search


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MMsINC code: MMs00180841

Type: Neutral
Formula: C₂₂H₁₄O₇

SMILES:

o1cccc1C(Oc1ccc(Oc2ccc(OC(=O)c3occc3)cc2)cc1)=O

InChI:

InChI=1/C22H14O7/c23-21(19-3-1-13-25-19)28-17-9-5-15(6-10-17)27-16-7-11-18(12-8-16)29-22(24)20-4-2-14-26-20/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.319 kcal/mol

Physical Properties
Molecular Weight: 390.347 g/mol	logS: -6.89885	SlogP: 5.1033	Reactive groups: 0

Topological Properties
Globularity: 0.0309054	Sterimol/B1: 2.41078	Sterimol/B2: 3.22315	Sterimol/B3: 3.69303
Sterimol/B4: 7.34272	Sterimol/L: 22.1165

Surface and Volume Properties
Accessible surface: 673.069	Positive charged surface: 324.728	Negative charged surface: 348.341	Volume: 349.625
Hydrophobic surface: 574.328	Hydrophilic surface: 98.741

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.