MMsINC Database Search


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MMsINC code: MMs03160148

Type: Neutral
Formula: C₁₉H₂₂N₂O₆

SMILES:

O(CC(O)CN(C(=O)c1cccc([N+](=O)[O-])c1C)C)c1ccc(OC)cc1

InChI:

InChI=1/C19H22N2O6/c1-13-17(5-4-6-18(13)21(24)25)19(23)20(2)11-14(22)12-27-16-9-7-15(26-3)8-10-16/h4-10,14,22H,11-12H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.932 kcal/mol

Physical Properties
Molecular Weight: 374.393 g/mol	logS: -4.06828	SlogP: 2.42372	Reactive groups: 0

Topological Properties
Globularity: 0.0326452	Sterimol/B1: 2.82205	Sterimol/B2: 2.88604	Sterimol/B3: 4.10279
Sterimol/B4: 6.4647	Sterimol/L: 20.9448

Surface and Volume Properties
Accessible surface: 630.881	Positive charged surface: 399.423	Negative charged surface: 231.458	Volume: 346.375
Hydrophobic surface: 499.019	Hydrophilic surface: 131.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.