MMsINC Database Search


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MMsINC code: MMs01392116

Type: Neutral
Formula: C₁₆H₂₂N₂O₆

SMILES:

O1CCN(CC1)C(=O)CNc1cc(OC)c(OC)cc1C(OC)=O

InChI:

InChI=1/C16H22N2O6/c1-21-13-8-11(16(20)23-3)12(9-14(13)22-2)17-10-15(19)18-4-6-24-7-5-18/h8-9,17H,4-7,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.105 kcal/mol

Physical Properties
Molecular Weight: 338.36 g/mol	logS: -2.02189	SlogP: 0.7611	Reactive groups: 0

Topological Properties
Globularity: 0.025596	Sterimol/B1: 2.95081	Sterimol/B2: 3.19031	Sterimol/B3: 5.35426
Sterimol/B4: 7.55957	Sterimol/L: 16.5933

Surface and Volume Properties
Accessible surface: 602.291	Positive charged surface: 513.378	Negative charged surface: 88.9135	Volume: 313.75
Hydrophobic surface: 502.774	Hydrophilic surface: 99.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.