MMsINC Database Search


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MMsINC code: MMs02412382

Type: Neutral
Formula: C₂₁H₂₄O₈

SMILES:

O(C)c1c(C(=O)\C=C\c2cc(OC)ccc2OC)c(O)c(OC)c(OC)c1OC

InChI:

InChI=1/C21H24O8/c1-24-13-8-10-15(25-2)12(11-13)7-9-14(22)16-17(23)19(27-4)21(29-6)20(28-5)18(16)26-3/h7-11,23H,1-6H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.978 kcal/mol

Physical Properties
Molecular Weight: 404.415 g/mol	logS: -3.90384	SlogP: 3.3399	Reactive groups: 1

Topological Properties
Globularity: 0.142467	Sterimol/B1: 2.44121	Sterimol/B2: 3.68413	Sterimol/B3: 6.34434
Sterimol/B4: 8.57142	Sterimol/L: 17.1034

Surface and Volume Properties
Accessible surface: 701.792	Positive charged surface: 575.302	Negative charged surface: 126.49	Volume: 379.75
Hydrophobic surface: 614.477	Hydrophilic surface: 87.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 8	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.