MMsINC Database Search


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MMsINC code: MMs00665412

Type: Neutral
Formula: C₂₂H₁₆O₇

SMILES:

O1c2c(ccc(OC(=O)c3occc3)c2)C(=O)C(Oc2ccccc2OC)=C1C

InChI:

InChI=1/C22H16O7/c1-13-21(29-17-7-4-3-6-16(17)25-2)20(23)15-10-9-14(12-19(15)27-13)28-22(24)18-8-5-11-26-18/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.846 kcal/mol

Physical Properties
Molecular Weight: 392.363 g/mol	logS: -6.5227	SlogP: 4.393	Reactive groups: 1

Topological Properties
Globularity: 0.0555329	Sterimol/B1: 2.29552	Sterimol/B2: 2.31655	Sterimol/B3: 5.35575
Sterimol/B4: 6.42359	Sterimol/L: 20.7048

Surface and Volume Properties
Accessible surface: 652.844	Positive charged surface: 364.306	Negative charged surface: 288.538	Volume: 348.875
Hydrophobic surface: 562.327	Hydrophilic surface: 90.517

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.