MMsINC Database Search


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MMsINC code: MMs01445184

Type: Neutral
Formula: C₁₉H₁₉NO₇

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OC(C(=O)c1ccc(OCC)cc1)C)=O

InChI:

InChI=1/C19H19NO7/c1-4-26-15-8-5-13(6-9-15)18(21)12(2)27-19(22)14-7-10-17(25-3)16(11-14)20(23)24/h5-12H,4H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.906 kcal/mol

Physical Properties
Molecular Weight: 373.361 g/mol	logS: -5.41127	SlogP: 3.4303	Reactive groups: 0

Topological Properties
Globularity: 0.0282204	Sterimol/B1: 2.51277	Sterimol/B2: 4.76373	Sterimol/B3: 4.94007
Sterimol/B4: 5.24646	Sterimol/L: 21.0775

Surface and Volume Properties
Accessible surface: 646.542	Positive charged surface: 377.067	Negative charged surface: 269.475	Volume: 336.75
Hydrophobic surface: 454.181	Hydrophilic surface: 192.361

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.