MMsINC Database Search


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MMsINC code: MMs00782330

Type: Neutral
Formula: C₂₂H₂₆N₂O₆

SMILES:

O(CC(=O)N1CCN(CC1)C(=O)c1cc(OC)cc(OC)c1)c1ccc(OC)cc1

InChI:

InChI=1/C22H26N2O6/c1-27-17-4-6-18(7-5-17)30-15-21(25)23-8-10-24(11-9-23)22(26)16-12-19(28-2)14-20(13-16)29-3/h4-7,12-14H,8-11,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.262 kcal/mol

Physical Properties
Molecular Weight: 414.458 g/mol	logS: -3.6363	SlogP: 2.0758	Reactive groups: 0

Topological Properties
Globularity: 0.0444746	Sterimol/B1: 2.21164	Sterimol/B2: 3.64156	Sterimol/B3: 4.19662
Sterimol/B4: 9.88601	Sterimol/L: 19.2773

Surface and Volume Properties
Accessible surface: 717.247	Positive charged surface: 537.295	Negative charged surface: 179.952	Volume: 389.75
Hydrophobic surface: 611.535	Hydrophilic surface: 105.712

Pharmacophoric Properties
Hydrogen bond donors: 0	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.