MMsINC Database Search


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MMsINC code: MMs02847763

Type: Neutral
Formula: C₂₀H₂₄N₂O₆

SMILES:

Oc1ccccc1CN(CCN(Cc1ccccc1O)CC(O)=O)CC(O)=O

InChI:

InChI=1/C20H24N2O6/c23-17-7-3-1-5-15(17)11-21(13-19(25)26)9-10-22(14-20(27)28)12-16-6-2-4-8-18(16)24/h1-8,23-24H,9-14H2,(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.305 kcal/mol

Physical Properties
Molecular Weight: 388.42 g/mol	logS: -2.1899	SlogP: 2.104	Reactive groups: 0

Topological Properties
Globularity: 0.0469004	Sterimol/B1: 3.13305	Sterimol/B2: 3.44873	Sterimol/B3: 3.80682
Sterimol/B4: 7.93851	Sterimol/L: 18.2539

Surface and Volume Properties
Accessible surface: 638.451	Positive charged surface: 398.544	Negative charged surface: 239.907	Volume: 358.375
Hydrophobic surface: 413.553	Hydrophilic surface: 224.898

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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.