MMsINC Database Search


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MMsINC code: MMs00024520

Type: Neutral
Formula: C₂₀H₂₂O₇

SMILES:

O(C)c1cc(OC)cc(O)c1C(=O)\C=C\c1cc(OC)c(OC)cc1OC

InChI:

InChI=1/C20H22O7/c1-23-13-9-15(22)20(19(10-13)27-5)14(21)7-6-12-8-17(25-3)18(26-4)11-16(12)24-2/h6-11,22H,1-5H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.512 kcal/mol

Physical Properties
Molecular Weight: 374.389 g/mol	logS: -3.85346	SlogP: 3.3313	Reactive groups: 1

Topological Properties
Globularity: 0.106575	Sterimol/B1: 3.39578	Sterimol/B2: 4.99569	Sterimol/B3: 6.61044
Sterimol/B4: 6.6551	Sterimol/L: 18.7208

Surface and Volume Properties
Accessible surface: 670.055	Positive charged surface: 530.587	Negative charged surface: 139.468	Volume: 353
Hydrophobic surface: 560.536	Hydrophilic surface: 109.519

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.