MMsINC Database Search


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MMsINC code: MMs02384956

Type: Neutral
Formula: C₂₃H₂₆N₂O₈

SMILES:

O(C(=O)C(CCc1ccccc1[N+](=O)[O-])(CCc1ccccc1[N+](=O)[O-])C(OC
C)=O)CC

InChI:

InChI=1/C23H26N2O8/c1-3-32-21(26)23(22(27)33-4-2,15-13-17-9-5-7-11-19(17)24(28)29)16-14-18-10-6-8-12-20(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)=142.66 kcal/mol

Physical Properties
Molecular Weight: 458.467 g/mol	logS: -6.33508	SlogP: 4.18094	Reactive groups: 0

Topological Properties
Globularity: 0.168759	Sterimol/B1: 2.34056	Sterimol/B2: 3.49142	Sterimol/B3: 4.92209
Sterimol/B4: 12.013	Sterimol/L: 16.592

Surface and Volume Properties
Accessible surface: 680.119	Positive charged surface: 372.923	Negative charged surface: 307.196	Volume: 413.875
Hydrophobic surface: 524.139	Hydrophilic surface: 155.98

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.