MMsINC Database Search


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MMsINC code: MMs02742065

Type: Neutral
Formula: C₂₀H₂₂O₆

SMILES:

O1c2cc(ccc2OC1)CC(C(Cc1cc2OCOc2cc1)CO)CO

InChI:

InChI=1/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.016 kcal/mol

Physical Properties
Molecular Weight: 358.39 g/mol	logS: -2.90706	SlogP: 2.14614	Reactive groups: 0

Topological Properties
Globularity: 0.0734458	Sterimol/B1: 2.64237	Sterimol/B2: 3.80161	Sterimol/B3: 3.93965
Sterimol/B4: 5.99072	Sterimol/L: 18.8206

Surface and Volume Properties
Accessible surface: 596.646	Positive charged surface: 414.186	Negative charged surface: 182.46	Volume: 334.375
Hydrophobic surface: 392.231	Hydrophilic surface: 204.415

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.