MMsINC Database Search


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MMsINC code: MMs00772548

Type: Neutral
Formula: C₂₀H₂₄N₂O₇

SMILES:

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

InChI:

InChI=1/C20H24N2O7/c1-5-27-17-10-13(11-18(28-6-2)19(17)29-7-3)20(23)21-15-9-8-14(26-4)12-16(15)22(24)25/h8-12H,5-7H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.117 kcal/mol

Physical Properties
Molecular Weight: 404.419 g/mol	logS: -5.32825	SlogP: 4.0518	Reactive groups: 0

Topological Properties
Globularity: 0.0319254	Sterimol/B1: 2.46945	Sterimol/B2: 2.75835	Sterimol/B3: 3.94466
Sterimol/B4: 11.7868	Sterimol/L: 18.9977

Surface and Volume Properties
Accessible surface: 700.32	Positive charged surface: 470.382	Negative charged surface: 229.938	Volume: 374.5
Hydrophobic surface: 513.188	Hydrophilic surface: 187.132

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: 1

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Ions/Tautomers related molecules: no related molecules available.