MMsINC Database Search


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MMsINC code: MMs01421382

Type: Neutral
Formula: C₂₀H₂₃NO₇

SMILES:

O(C)c1c(OC)c(OC)ccc1C(OCC(=O)Nc1ccccc1OCC)=O

InChI:

InChI=1/C20H23NO7/c1-5-27-15-9-7-6-8-14(15)21-17(22)12-28-20(23)13-10-11-16(24-2)19(26-4)18(13)25-3/h6-11H,5,12H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.093 kcal/mol

Physical Properties
Molecular Weight: 389.404 g/mol	logS: -4.29177	SlogP: 2.9066	Reactive groups: 0

Topological Properties
Globularity: 0.0320152	Sterimol/B1: 2.32264	Sterimol/B2: 2.7092	Sterimol/B3: 4.89284
Sterimol/B4: 8.18035	Sterimol/L: 19.0357

Surface and Volume Properties
Accessible surface: 698.237	Positive charged surface: 533.961	Negative charged surface: 164.276	Volume: 366.375
Hydrophobic surface: 587.761	Hydrophilic surface: 110.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.