MMsINC Database Search


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MMsINC code: MMs01526315

Type: Neutral
Formula: C₁₈H₁₈N₂O₇

SMILES:

O(C)c1ccccc1CNC(=O)COC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C18H18N2O7/c1-25-15-6-4-3-5-13(15)10-19-17(21)11-27-18(22)12-7-8-16(26-2)14(9-12)20(23)24/h3-9H,10-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.356 kcal/mol

Physical Properties
Molecular Weight: 374.349 g/mol	logS: -4.59807	SlogP: 2.3516	Reactive groups: 0

Topological Properties
Globularity: 0.054759	Sterimol/B1: 2.33616	Sterimol/B2: 3.55273	Sterimol/B3: 5.36881
Sterimol/B4: 6.5775	Sterimol/L: 20.1651

Surface and Volume Properties
Accessible surface: 656.394	Positive charged surface: 415.303	Negative charged surface: 241.091	Volume: 334.875
Hydrophobic surface: 479.933	Hydrophilic surface: 176.461

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.