MMsINC Database Search


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MMsINC code: MMs01786687

Type: Neutral
Formula: C₂₂H₂₀O₈

SMILES:

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

InChI:

InChI=1/C22H20O8/c1-13(2)29-20(23)12-27-16-8-9-17-18(10-16)28-11-19(21(17)24)30-15-6-4-14(5-7-15)22(25)26-3/h4-11,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.483 kcal/mol

Physical Properties
Molecular Weight: 412.394 g/mol	logS: -5.79523	SlogP: 3.2991	Reactive groups: 1

Topological Properties
Globularity: 0.0218042	Sterimol/B1: 2.53231	Sterimol/B2: 3.06121	Sterimol/B3: 5.00244
Sterimol/B4: 6.87394	Sterimol/L: 24.0922

Surface and Volume Properties
Accessible surface: 718.398	Positive charged surface: 449.468	Negative charged surface: 268.93	Volume: 372.875
Hydrophobic surface: 551.632	Hydrophilic surface: 166.766

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.