MMsINC Database Search


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MMsINC code: MMs00644484

Type: Neutral
Formula: C₂₂H₂₄O₆

SMILES:

O(C)c1ccc(cc1)C1C(C(OC)=O)C(C1C(OC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C22H24O6/c1-25-15-9-5-13(6-10-15)17-19(21(23)27-3)18(20(17)22(24)28-4)14-7-11-16(26-2)12-8-14/h5-12,17-20H,1-4H3/t17-,18-,19-,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.599 kcal/mol

Physical Properties
Molecular Weight: 384.428 g/mol	logS: -3.5773	SlogP: 3.1632	Reactive groups: 0

Topological Properties
Globularity: 0.147546	Sterimol/B1: 2.72467	Sterimol/B2: 5.48408	Sterimol/B3: 6.10041
Sterimol/B4: 6.46515	Sterimol/L: 18.0424

Surface and Volume Properties
Accessible surface: 638.939	Positive charged surface: 466.208	Negative charged surface: 140.674	Volume: 366
Hydrophobic surface: 570.624	Hydrophilic surface: 68.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.