MMsINC Database Search


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MMsINC code: MMs02384954

Type: Neutral
Formula: C₂₃H₂₆N₂O₈

SMILES:

O(C(=O)C(CCc1ccc([N+](=O)[O-])cc1)(CCc1ccc([N+](=O)[O-])cc1)
C(OCC)=O)CC

InChI:

InChI=1/C23H26N2O8/c1-3-32-21(26)23(22(27)33-4-2,15-13-17-5-9-19(10-6-17)24(28)29)16-14-18-7-11-20(12-8-18)25(30)31/h5-12H,3-4,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.77 kcal/mol

Physical Properties
Molecular Weight: 458.467 g/mol	logS: -6.96198	SlogP: 4.18094	Reactive groups: 0

Topological Properties
Globularity: 0.172216	Sterimol/B1: 2.34079	Sterimol/B2: 3.429	Sterimol/B3: 5.87455
Sterimol/B4: 12.1072	Sterimol/L: 19.004

Surface and Volume Properties
Accessible surface: 737.916	Positive charged surface: 360.737	Negative charged surface: 377.179	Volume: 417.625
Hydrophobic surface: 492.387	Hydrophilic surface: 245.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.