MMsINC Database Search


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MMsINC code: MMs02499325

Type: Neutral
Formula: C₂₂H₂₂O₈

SMILES:

O1C(c2cc3OCOc3cc2)=C(CC1c1cc(OC)c(OC)c(OC)c1)C(OC)=O

InChI:

InChI=1/C22H22O8/c1-24-18-8-13(9-19(25-2)21(18)26-3)16-10-14(22(23)27-4)20(30-16)12-5-6-15-17(7-12)29-11-28-15/h5-9,16H,10-11H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.176 kcal/mol

Physical Properties
Molecular Weight: 414.41 g/mol	logS: -4.27333	SlogP: 3.5823	Reactive groups: 0

Topological Properties
Globularity: 0.126008	Sterimol/B1: 2.31452	Sterimol/B2: 5.12744	Sterimol/B3: 6.88082
Sterimol/B4: 7.13387	Sterimol/L: 17.2129

Surface and Volume Properties
Accessible surface: 689.124	Positive charged surface: 553.039	Negative charged surface: 136.084	Volume: 377.25
Hydrophobic surface: 582.231	Hydrophilic surface: 106.893

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.