MMsINC Database Search


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MMsINC code: MMs01304114

Type: Neutral
Formula: C₁₈H₂₄N₂O₆

SMILES:

O1C(CN(CC1C)CC(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O)C

InChI:

InChI=1/C18H24N2O6/c1-11-8-20(9-12(2)26-11)10-16(21)19-15-7-13(17(22)24-3)5-6-14(15)18(23)25-4/h5-7,11-12H,8-10H2,1-4H3,(H,19,21)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.651 kcal/mol

Physical Properties
Molecular Weight: 364.398 g/mol	logS: -3.19422	SlogP: 1.3075	Reactive groups: 0

Topological Properties
Globularity: 0.0347619	Sterimol/B1: 2.98775	Sterimol/B2: 3.59972	Sterimol/B3: 6.22994
Sterimol/B4: 7.66428	Sterimol/L: 15.8875

Surface and Volume Properties
Accessible surface: 640.086	Positive charged surface: 495.876	Negative charged surface: 144.211	Volume: 338.875
Hydrophobic surface: 492.396	Hydrophilic surface: 147.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01304115
ENAMINE-ZINC03200310