MMsINC Database Search


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MMsINC code: MMs01416044

Type: Neutral
Formula: C₂₀H₂₂O₆

SMILES:

O(C)c1cc(OC)ccc1C(OC(C(=O)c1ccc(OCC)cc1)C)=O

InChI:

InChI=1/C20H22O6/c1-5-25-15-8-6-14(7-9-15)19(21)13(2)26-20(22)17-11-10-16(23-3)12-18(17)24-4/h6-13H,5H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.495 kcal/mol

Physical Properties
Molecular Weight: 358.39 g/mol	logS: -4.67142	SlogP: 3.5307	Reactive groups: 0

Topological Properties
Globularity: 0.0342015	Sterimol/B1: 2.52914	Sterimol/B2: 5.1235	Sterimol/B3: 5.21568
Sterimol/B4: 5.52798	Sterimol/L: 20.9357

Surface and Volume Properties
Accessible surface: 661.489	Positive charged surface: 455.944	Negative charged surface: 205.545	Volume: 345.75
Hydrophobic surface: 538.484	Hydrophilic surface: 123.005

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.