MMsINC Database Search


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MMsINC code: MMs00721513

Type: Neutral
Formula: C₁₈H₂₁NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1cc(OC)cc(OC)c1

InChI:

InChI=1/C18H21NO6/c1-21-13-8-12(9-14(10-13)22-2)19-18(20)11-6-15(23-3)17(25-5)16(7-11)24-4/h6-10H,1-5H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.176 kcal/mol

Physical Properties
Molecular Weight: 347.367 g/mol	logS: -3.60677	SlogP: 2.9819	Reactive groups: 0

Topological Properties
Globularity: 0.0318344	Sterimol/B1: 2.38786	Sterimol/B2: 3.41444	Sterimol/B3: 4.00662
Sterimol/B4: 8.17548	Sterimol/L: 17.4698

Surface and Volume Properties
Accessible surface: 623.184	Positive charged surface: 507.536	Negative charged surface: 115.648	Volume: 328.25
Hydrophobic surface: 544.619	Hydrophilic surface: 78.565

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.