MMsINC Database Search


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MMsINC code: MMs02855615

Type: Neutral
Formula: C₂₀H₂₆O₆

SMILES:

O(C)c1cc(ccc1O)CC(C(Cc1cc(OC)c(O)cc1)CO)CO

InChI:

InChI=1/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.28 kcal/mol

Physical Properties
Molecular Weight: 362.422 g/mol	logS: -2.37372	SlogP: 2.11714	Reactive groups: 0

Topological Properties
Globularity: 0.0829872	Sterimol/B1: 2.52055	Sterimol/B2: 3.11861	Sterimol/B3: 4.61106
Sterimol/B4: 7.74799	Sterimol/L: 17.5042

Surface and Volume Properties
Accessible surface: 636.451	Positive charged surface: 468.574	Negative charged surface: 167.877	Volume: 349.125
Hydrophobic surface: 426.326	Hydrophilic surface: 210.125

Pharmacophoric Properties
Hydrogen bond donors: 4	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.