MMsINC Database Search


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MMsINC code: MMs01436117

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(CC)c1ccccc1C(=O)NCC(OCc1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C18H18N2O6/c1-2-25-16-9-4-3-8-15(16)18(22)19-11-17(21)26-12-13-6-5-7-14(10-13)20(23)24/h3-10H,2,11-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4248 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -4.8749	SlogP: 2.7331	Reactive groups: 1

Topological Properties
Globularity: 0.0390664	Sterimol/B1: 1.969	Sterimol/B2: 3.98838	Sterimol/B3: 4.98171
Sterimol/B4: 8.77884	Sterimol/L: 18.9053

Surface and Volume Properties
Accessible surface: 646.967	Positive charged surface: 364.174	Negative charged surface: 282.793	Volume: 326.375
Hydrophobic surface: 451.089	Hydrophilic surface: 195.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.