MMsINC Database Search


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MMsINC code: MMs00578911

Type: Neutral
Formula: C₂₀H₂₀O₇

SMILES:

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

InChI:

InChI=1/C20H20O7/c1-23-14-7-5-11(9-17(14)25-3)13(21)10-16-12-6-8-15(24-2)19(26-4)18(12)20(22)27-16/h5-9,16H,10H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.671 kcal/mol

Physical Properties
Molecular Weight: 372.373 g/mol	logS: -4.0717	SlogP: 3.301	Reactive groups: 0

Topological Properties
Globularity: 0.0764018	Sterimol/B1: 2.06348	Sterimol/B2: 3.6475	Sterimol/B3: 4.82729
Sterimol/B4: 7.86573	Sterimol/L: 17.8834

Surface and Volume Properties
Accessible surface: 639.938	Positive charged surface: 483.424	Negative charged surface: 156.514	Volume: 341.875
Hydrophobic surface: 523.46	Hydrophilic surface: 116.478

Pharmacophoric Properties
Hydrogen bond donors: 0	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.