MMsINC Database Search


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MMsINC code: MMs02271589

Type: Neutral
Formula: C₁₈H₂₀O₆

SMILES:

O(C)C1c2c(C1(O)c1ccc(OC)cc1OC)c(OC)c(O)cc2

InChI:

InChI=1/C18H20O6/c1-21-10-5-7-12(14(9-10)22-2)18(20)15-11(17(18)24-4)6-8-13(19)16(15)23-3/h5-9,17,19-20H,1-4H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.964 kcal/mol

Physical Properties
Molecular Weight: 332.352 g/mol	logS: -2.97803	SlogP: 2.762	Reactive groups: 0

Topological Properties
Globularity: 0.332329	Sterimol/B1: 4.3384	Sterimol/B2: 4.59146	Sterimol/B3: 5.14393
Sterimol/B4: 6.95651	Sterimol/L: 14.3658

Surface and Volume Properties
Accessible surface: 563.379	Positive charged surface: 437.896	Negative charged surface: 119.411	Volume: 310.875
Hydrophobic surface: 470	Hydrophilic surface: 93.379

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.