MMsINC Database Search


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MMsINC code: MMs01792377

Type: Neutral
Formula: C₂₂H₂₀O₇

SMILES:

O1c2c(cc(CC)c(OCC(OC)=O)c2)C(=O)C(c2cc3OCOc3cc2)=C1C

InChI:

InChI=1/C22H20O7/c1-4-13-7-15-18(9-17(13)26-10-20(23)25-3)29-12(2)21(22(15)24)14-5-6-16-19(8-14)28-11-27-16/h5-9H,4,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.115 kcal/mol

Physical Properties
Molecular Weight: 396.395 g/mol	logS: -5.65478	SlogP: 3.53577	Reactive groups: 1

Topological Properties
Globularity: 0.0287632	Sterimol/B1: 2.34923	Sterimol/B2: 2.75323	Sterimol/B3: 3.97621
Sterimol/B4: 8.68078	Sterimol/L: 20.5505

Surface and Volume Properties
Accessible surface: 664.407	Positive charged surface: 449.432	Negative charged surface: 214.975	Volume: 361.25
Hydrophobic surface: 511.796	Hydrophilic surface: 152.611

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.