MMsINC Database Search


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MMsINC code: MMs01397669

Type: Neutral
Formula: C₂₂H₂₀O₆

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)\C=C\c1cc(OC)ccc1OC

InChI:

InChI=1/C22H20O6/c1-14-4-7-18-16(12-22(24)28-20(18)10-14)13-27-21(23)9-5-15-11-17(25-2)6-8-19(15)26-3/h4-12H,13H2,1-3H3/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.549 kcal/mol

Physical Properties
Molecular Weight: 380.396 g/mol	logS: -6.03716	SlogP: 3.57122	Reactive groups: 0

Topological Properties
Globularity: 0.00424108	Sterimol/B1: 2.37755	Sterimol/B2: 2.51196	Sterimol/B3: 5.32867
Sterimol/B4: 6.50719	Sterimol/L: 19.8498

Surface and Volume Properties
Accessible surface: 675.964	Positive charged surface: 427.733	Negative charged surface: 248.231	Volume: 359.375
Hydrophobic surface: 555.715	Hydrophilic surface: 120.249

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.