MMsINC Database Search


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MMsINC code: MMs02491395

Type: Neutral
Formula: C₂₂H₂₆O₆

SMILES:

O(C)c1c2c(c3c(c1)C(CC(OC)=O)C(CC3)(C(OC)=O)C)c(OC)ccc2

InChI:

InChI=1/C22H26O6/c1-22(21(24)28-5)10-9-13-15(16(22)12-19(23)27-4)11-18(26-3)14-7-6-8-17(25-2)20(13)14/h6-8,11,16H,9-10,12H2,1-5H3/t16-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.732 kcal/mol

Physical Properties
Molecular Weight: 386.444 g/mol	logS: -4.62871	SlogP: 3.62917	Reactive groups: 1

Topological Properties
Globularity: 0.126434	Sterimol/B1: 2.26678	Sterimol/B2: 4.00361	Sterimol/B3: 5.95173
Sterimol/B4: 8.77248	Sterimol/L: 14.3165

Surface and Volume Properties
Accessible surface: 612.919	Positive charged surface: 481.797	Negative charged surface: 121.309	Volume: 367
Hydrophobic surface: 547.802	Hydrophilic surface: 65.117

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.