MMsINC Database Search


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MMsINC code: MMs01503300

Type: Neutral
Formula: C₂₀H₂₂N₂O₇

SMILES:

O(CC)c1cc(ccc1OCCC)C(OCC(=O)Nc1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C20H22N2O7/c1-3-10-28-17-9-8-14(11-18(17)27-4-2)20(24)29-13-19(23)21-15-6-5-7-16(12-15)22(25)26/h5-9,11-12H,3-4,10,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.208 kcal/mol

Physical Properties
Molecular Weight: 402.403 g/mol	logS: -5.51022	SlogP: 3.5778	Reactive groups: 0

Topological Properties
Globularity: 0.0139409	Sterimol/B1: 1.969	Sterimol/B2: 3.17797	Sterimol/B3: 3.19833
Sterimol/B4: 10.8535	Sterimol/L: 21.0802

Surface and Volume Properties
Accessible surface: 723.873	Positive charged surface: 438.612	Negative charged surface: 285.261	Volume: 369.125
Hydrophobic surface: 500.004	Hydrophilic surface: 223.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.