MMsINC Database Search


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MMsINC code: MMs02459858

Type: Neutral
Formula: C₂₁H₂₄N₂O₆

SMILES:

O(C(=O)CN(N(C(OCc1ccccc1)=O)C)C(OCc1ccccc1)=O)CC

InChI:

InChI=1/C21H24N2O6/c1-3-27-19(24)14-23(21(26)29-16-18-12-8-5-9-13-18)22(2)20(25)28-15-17-10-6-4-7-11-17/h4-13H,3,14-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5633 kcal/mol

Physical Properties
Molecular Weight: 400.431 g/mol	logS: -4.26044	SlogP: 3.9047	Reactive groups: 1

Topological Properties
Globularity: 0.146507	Sterimol/B1: 2.89348	Sterimol/B2: 5.68628	Sterimol/B3: 6.78864
Sterimol/B4: 8.56123	Sterimol/L: 16.8842

Surface and Volume Properties
Accessible surface: 714.743	Positive charged surface: 461.965	Negative charged surface: 252.778	Volume: 384.375
Hydrophobic surface: 596.011	Hydrophilic surface: 118.732

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.