MMsINC Database Search


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MMsINC code: MMs01700746

Type: Neutral
Formula: C₂₀H₂₀N₂O₈

SMILES:

O1CCOc2c1cc(cc2)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCOC

InChI:

InChI=1/C20H20N2O8/c1-27-7-6-21-16-4-3-14(22(25)26)11-15(16)20(24)30-12-17(23)13-2-5-18-19(10-13)29-9-8-28-18/h2-5,10-11,21H,6-9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.474 kcal/mol

Physical Properties
Molecular Weight: 416.386 g/mol	logS: -4.84479	SlogP: 2.464	Reactive groups: 0

Topological Properties
Globularity: 0.0126906	Sterimol/B1: 1.97088	Sterimol/B2: 2.36101	Sterimol/B3: 3.61878
Sterimol/B4: 12.1891	Sterimol/L: 18.4242

Surface and Volume Properties
Accessible surface: 708.329	Positive charged surface: 465.875	Negative charged surface: 242.454	Volume: 364.375
Hydrophobic surface: 522.005	Hydrophilic surface: 186.324

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.