MMsINC Database Search


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MMsINC code: MMs02728135

Type: Neutral
Formula: C₂₃H₂₂O₆

SMILES:

O1c2c(C=CC1(C)C)c1OC=C(C(=O)c1cc2OC)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C23H22O6/c1-23(2)9-8-14-21-15(11-19(27-5)22(14)29-23)20(24)16(12-28-21)13-6-7-17(25-3)18(10-13)26-4/h6-12H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.749 kcal/mol

Physical Properties
Molecular Weight: 394.423 g/mol	logS: -5.74344	SlogP: 4.5128	Reactive groups: 1

Topological Properties
Globularity: 0.0593303	Sterimol/B1: 3.68694	Sterimol/B2: 3.9801	Sterimol/B3: 3.99374
Sterimol/B4: 7.27807	Sterimol/L: 19.0769

Surface and Volume Properties
Accessible surface: 664.99	Positive charged surface: 484.84	Negative charged surface: 180.149	Volume: 372.375
Hydrophobic surface: 560.372	Hydrophilic surface: 104.618

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.