MMsINC Database Search


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MMsINC code: MMs01360219

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OC(C(=O)Nc1ccc(cc1)CC)C)=O

InChI:

InChI=1/C19H20N2O6/c1-4-13-5-8-15(9-6-13)20-18(22)12(2)27-19(23)14-7-10-17(26-3)16(11-14)21(24)25/h5-12H,4H2,1-3H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.727 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -5.92	SlogP: 3.34977	Reactive groups: 0

Topological Properties
Globularity: 0.0302656	Sterimol/B1: 3.57255	Sterimol/B2: 3.65592	Sterimol/B3: 3.6902
Sterimol/B4: 5.78776	Sterimol/L: 20.5256

Surface and Volume Properties
Accessible surface: 657.451	Positive charged surface: 388.408	Negative charged surface: 269.043	Volume: 342
Hydrophobic surface: 465.499	Hydrophilic surface: 191.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.