MMsINC Database Search


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MMsINC code: MMs03127726

Type: Neutral
Formula: C₂₁H₂₈O₆

SMILES:

O(CC(O)CO)c1ccc(cc1)C(C)(C)c1ccc(OCC(O)CO)cc1

InChI:

InChI=1/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.5 kcal/mol

Physical Properties
Molecular Weight: 376.449 g/mol	logS: -3.8223	SlogP: 1.4765	Reactive groups: 0

Topological Properties
Globularity: 0.074524	Sterimol/B1: 2.18048	Sterimol/B2: 2.76961	Sterimol/B3: 5.36664
Sterimol/B4: 9.85823	Sterimol/L: 18.7432

Surface and Volume Properties
Accessible surface: 688.846	Positive charged surface: 475.858	Negative charged surface: 212.988	Volume: 368.25
Hydrophobic surface: 450.801	Hydrophilic surface: 238.045

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.