MMsINC Database Search


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MMsINC code: MMs00856007

Type: Neutral
Formula: C₂₃H₁₈O₉

SMILES:

O1c2c(ccc(OCc3oc(cc3)C(OC)=O)c2)C(=O)C(c2oc(cc2)C(OC)=O)=C1C

InChI:

InChI=1/C23H18O9/c1-12-20(16-8-9-18(32-16)23(26)28-3)21(24)15-6-4-13(10-19(15)30-12)29-11-14-5-7-17(31-14)22(25)27-2/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.171 kcal/mol

Physical Properties
Molecular Weight: 438.388 g/mol	logS: -6.95616	SlogP: 4.2975	Reactive groups: 1

Topological Properties
Globularity: 0.0439563	Sterimol/B1: 2.40278	Sterimol/B2: 3.40409	Sterimol/B3: 5.9059
Sterimol/B4: 6.4467	Sterimol/L: 23.855

Surface and Volume Properties
Accessible surface: 745.303	Positive charged surface: 467.129	Negative charged surface: 278.174	Volume: 386
Hydrophobic surface: 588.307	Hydrophilic surface: 156.996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.