MMsINC Database Search


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MMsINC code: MMs01946782

Type: Neutral
Formula: C₂₀H₂₆N₂O₆

SMILES:

O(C)c1c(OC)c2cc([nH]c2cc1OC)C(=O)N1CC(CCC1)C(OCC)=O

InChI:

InChI=1/C20H26N2O6/c1-5-28-20(24)12-7-6-8-22(11-12)19(23)15-9-13-14(21-15)10-16(25-2)18(27-4)17(13)26-3/h9-10,12,21H,5-8,11H2,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.938 kcal/mol

Physical Properties
Molecular Weight: 390.436 g/mol	logS: -3.06322	SlogP: 2.609	Reactive groups: 0

Topological Properties
Globularity: 0.041755	Sterimol/B1: 2.4363	Sterimol/B2: 3.83676	Sterimol/B3: 4.44363
Sterimol/B4: 6.97167	Sterimol/L: 20.0302

Surface and Volume Properties
Accessible surface: 684.991	Positive charged surface: 538.801	Negative charged surface: 141.919	Volume: 368.75
Hydrophobic surface: 562.65	Hydrophilic surface: 122.341

Pharmacophoric Properties
Hydrogen bond donors: 1	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.