MMsINC Database Search


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MMsINC code: MMs01946781

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.056 kcal/mol

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

Topological Properties
Globularity: 0.0384854	Sterimol/B1: 3.13391	Sterimol/B2: 4.10412	Sterimol/B3: 4.12101
Sterimol/B4: 6.96115	Sterimol/L: 19.8862

Surface and Volume Properties
Accessible surface: 683.758	Positive charged surface: 534.782	Negative charged surface: 144.597	Volume: 368.125
Hydrophobic surface: 560.59	Hydrophilic surface: 123.168

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.