MMsINC Database Search


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MMsINC code: MMs00164332

Type: Neutral
Formula: C₂₂H₂₄O₆

SMILES:

O1c2c(ccc(OCc3cc(OC)c(OC)c(OC)c3)c2C)C(C)=C(C)C1=O

InChI:

InChI=1/C22H24O6/c1-12-13(2)22(23)28-20-14(3)17(8-7-16(12)20)27-11-15-9-18(24-4)21(26-6)19(10-15)25-5/h7-10H,11H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.685 kcal/mol

Physical Properties
Molecular Weight: 384.428 g/mol	logS: -5.24824	SlogP: 4.57862	Reactive groups: 0

Topological Properties
Globularity: 0.0816744	Sterimol/B1: 2.01712	Sterimol/B2: 5.92397	Sterimol/B3: 5.9342
Sterimol/B4: 6.70852	Sterimol/L: 19.508

Surface and Volume Properties
Accessible surface: 683.63	Positive charged surface: 505.026	Negative charged surface: 178.603	Volume: 368.25
Hydrophobic surface: 605.558	Hydrophilic surface: 78.072

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.