MMsINC Database Search


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MMsINC code: MMs00828005

Type: Neutral
Formula: C₂₁H₂₆N₂O₇

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)Nc1ccc(OCC)cc1[N+](=O)[O-]

InChI:

InChI=1/C21H26N2O7/c1-5-27-15-9-10-16(17(13-15)23(25)26)22-21(24)14-11-18(28-6-2)20(30-8-4)19(12-14)29-7-3/h9-13H,5-8H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.531 kcal/mol

Physical Properties
Molecular Weight: 418.446 g/mol	logS: -5.65546	SlogP: 4.4419	Reactive groups: 0

Topological Properties
Globularity: 0.0250355	Sterimol/B1: 2.67692	Sterimol/B2: 3.99682	Sterimol/B3: 6.29873
Sterimol/B4: 8.01262	Sterimol/L: 20.1572

Surface and Volume Properties
Accessible surface: 737.206	Positive charged surface: 486.785	Negative charged surface: 250.421	Volume: 391.25
Hydrophobic surface: 525.698	Hydrophilic surface: 211.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.