MMsINC Database Search


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MMsINC code: MMs01262922

Type: Neutral
Formula: C₁₅H₁₈N₂O₈

SMILES:

O1CCN(CC1)C(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C15H18N2O8/c1-22-12-7-10(11(17(20)21)8-13(12)23-2)15(19)25-9-14(18)16-3-5-24-6-4-16/h7-8H,3-6,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.469 kcal/mol

Physical Properties
Molecular Weight: 354.315 g/mol	logS: -3.01566	SlogP: 0.6276	Reactive groups: 0

Topological Properties
Globularity: 0.0224335	Sterimol/B1: 2.50959	Sterimol/B2: 2.90843	Sterimol/B3: 3.30089
Sterimol/B4: 8.95689	Sterimol/L: 17.7932

Surface and Volume Properties
Accessible surface: 586.983	Positive charged surface: 427.491	Negative charged surface: 159.492	Volume: 303.875
Hydrophobic surface: 423.28	Hydrophilic surface: 163.703

Pharmacophoric Properties
Hydrogen bond donors: 0	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.