MMsINC Database Search


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MMsINC code: MMs02438925

Type: Neutral
Formula: C₂₃H₂₂O₆

SMILES:

O1c2c(C(O)(c3c1cccc3OC)c1c(OC)cccc1OC)c(OC)ccc2

InChI:

InChI=1/C23H22O6/c1-25-14-8-5-9-15(26-2)20(14)23(24)21-16(27-3)10-6-12-18(21)29-19-13-7-11-17(28-4)22(19)23/h5-13,24H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.419 kcal/mol

Physical Properties
Molecular Weight: 394.423 g/mol	logS: -5.44217	SlogP: 4.4224	Reactive groups: 0

Topological Properties
Globularity: 0.440946	Sterimol/B1: 3.5046	Sterimol/B2: 5.75804	Sterimol/B3: 5.8957
Sterimol/B4: 6.37856	Sterimol/L: 12.8696

Surface and Volume Properties
Accessible surface: 590.502	Positive charged surface: 452.429	Negative charged surface: 138.072	Volume: 367.875
Hydrophobic surface: 568.582	Hydrophilic surface: 21.92

Pharmacophoric Properties
Hydrogen bond donors: 1	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.