MMsINC Database Search


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MMsINC code: MMs00226432

Type: Neutral
Formula: C₂₀H₁₈O₇

SMILES:

O1C=C(Oc2ccc(OC)cc2)C(=O)c2c1cc(OCC(OCC)=O)cc2

InChI:

InChI=1/C20H18O7/c1-3-24-19(21)12-25-15-8-9-16-17(10-15)26-11-18(20(16)22)27-14-6-4-13(23-2)5-7-14/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.805 kcal/mol

Physical Properties
Molecular Weight: 370.357 g/mol	logS: -5.13667	SlogP: 3.1326	Reactive groups: 1

Topological Properties
Globularity: 0.0208573	Sterimol/B1: 3.4066	Sterimol/B2: 3.5823	Sterimol/B3: 4.11596
Sterimol/B4: 5.47905	Sterimol/L: 22.9731

Surface and Volume Properties
Accessible surface: 652.43	Positive charged surface: 415.275	Negative charged surface: 237.155	Volume: 335.75
Hydrophobic surface: 525.831	Hydrophilic surface: 126.599

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.