MMsINC Database Search


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MMsINC code: MMs01557197

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

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

InChI:

InChI=1/C20H22N2O6/c1-4-13(2)14-5-8-16(9-6-14)21-19(23)12-28-20(24)15-7-10-18(27-3)17(11-15)22(25)26/h5-11,13H,4,12H2,1-3H3,(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.516 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -6.62323	SlogP: 3.9124	Reactive groups: 0

Topological Properties
Globularity: 0.017401	Sterimol/B1: 2.47127	Sterimol/B2: 3.10948	Sterimol/B3: 4.33277
Sterimol/B4: 6.70167	Sterimol/L: 21.4199

Surface and Volume Properties
Accessible surface: 677.96	Positive charged surface: 419.136	Negative charged surface: 258.824	Volume: 359.375
Hydrophobic surface: 469.121	Hydrophilic surface: 208.839

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.