MMsINC Database Search


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MMsINC code: MMs03165821

Type: Neutral
Formula: C₂₂H₂₀O₆

SMILES:

O1c2c(C3=C(CCCC3)C1=O)ccc(OC)c2OC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C22H20O6/c1-25-14-7-5-6-13(12-14)21(23)28-20-18(26-2)11-10-16-15-8-3-4-9-17(15)22(24)27-19(16)20/h5-7,10-12H,3-4,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.221 kcal/mol

Physical Properties
Molecular Weight: 380.396 g/mol	logS: -6.26157	SlogP: 4.1696	Reactive groups: 0

Topological Properties
Globularity: 0.0518476	Sterimol/B1: 2.37453	Sterimol/B2: 3.47078	Sterimol/B3: 5.46442
Sterimol/B4: 8.49865	Sterimol/L: 18.0805

Surface and Volume Properties
Accessible surface: 637.49	Positive charged surface: 440.634	Negative charged surface: 196.856	Volume: 352.75
Hydrophobic surface: 543.269	Hydrophilic surface: 94.221

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.